============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 3 1.000 32.145 56.482 81.518 -99.200 -91.000 TYR 10 0.840 34.526 65.002 77.746 -99.200 -91.000 PHE 16 1.000 24.566 55.060 65.781 -99.200 -91.000 TYR 27 0.840 33.361 64.748 72.319 -99.200 -91.000 TRP 28 1.040 36.884 70.625 66.956 -99.200 -91.000 TRP6 28 1.020 37.845 72.422 65.773 -99.200 -91.000 TRP 49 1.040 36.269 48.583 76.288 -99.200 -91.000 TRP6 49 1.020 37.691 50.448 76.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pcfB1 ALA 62 HA -0.16 -0.09 0.26 -0.75 4.34 3.60 1pcfB1 ALA 62 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.32 1pcfB1 MET 63 H -0.41 0.12 0.15 -0.55 8.47 7.79 1pcfB1 MET 63 HA -0.15 0.36 1.07 -0.75 4.52 5.05 1pcfB1 MET 63 HB2 -0.24 -0.04 0.10 -0.04 2.15 1.93 1pcfB1 MET 63 HB3 -0.19 -0.02 -0.04 -0.04 2.03 1.74 1pcfB1 MET 63 HG2 -0.17 -0.01 -0.23 -0.04 2.63 2.19 1pcfB1 MET 63 HG3 -0.26 -0.02 -0.07 -0.04 2.56 2.17 1pcfB1 MET 63 HE3 -0.63 -0.01 -0.16 -0.04 2.10 1.26 1pcfB1 PHE 64 H 0.16 0.69 0.32 -0.55 8.34 8.96 1pcfB1 PHE 64 HA 0.06 0.12 0.90 -0.75 4.62 4.95 1pcfB1 PHE 64 HB2 0.01 -0.05 0.13 -0.04 3.15 3.20 1pcfB1 PHE 64 HB3 0.02 0.03 0.02 -0.04 3.06 3.10 1pcfB1 PHE 64 HD2 -0.01 0.07 -0.08 -0.04 7.28 7.22 1pcfB1 PHE 64 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.22 1pcfB1 PHE 64 HZ -0.01 -0.02 -0.08 -0.04 7.32 7.17 1pcfB1 GLN 65 H 0.10 0.14 0.13 -0.55 8.47 8.29 1pcfB1 GLN 65 HA -0.44 0.16 0.75 -0.75 4.36 4.08 1pcfB1 GLN 65 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.17 1pcfB1 GLN 65 HB3 -0.05 -0.01 0.14 -0.04 2.02 2.05 1pcfB1 GLN 65 HG2 -0.25 -0.08 -0.08 -0.04 2.40 1.95 1pcfB1 GLN 65 HG3 -0.88 0.15 0.21 -0.04 2.39 1.83 1pcfB1 GLN 65 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.81 1pcfB1 GLN 65 HE22 -0.20 0.30 -0.04 -0.04 7.69 7.71 1pcfB1 ILE 66 H -0.25 0.61 0.33 -0.55 8.25 8.39 1pcfB1 ILE 66 HA -0.03 0.19 0.88 -0.75 4.18 4.47 1pcfB1 ILE 66 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 1pcfB1 ILE 66 HG12 -0.02 -0.02 -0.34 -0.04 1.49 1.08 1pcfB1 ILE 66 HG13 -0.03 0.02 -0.27 -0.04 1.21 0.89 1pcfB1 ILE 66 HG23 0.05 0.02 -0.22 -0.04 0.93 0.74 1pcfB1 ILE 66 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 1pcfB1 GLY 67 H -0.24 0.32 0.25 -0.55 8.43 8.22 1pcfB1 GLY 67 HA2 -0.07 0.05 0.30 -0.51 4.01 3.78 1pcfB1 GLY 67 HA3 -0.07 0.12 0.42 -0.51 4.01 3.98 1pcfB1 LYS 68 H -0.06 0.15 0.12 -0.55 8.42 8.08 1pcfB1 LYS 68 HA -0.06 0.03 0.47 -0.75 4.32 4.01 1pcfB1 LYS 68 HB2 -0.04 0.02 0.17 -0.04 1.87 1.97 1pcfB1 LYS 68 HB3 -0.03 0.04 0.06 -0.04 1.79 1.82 1pcfB1 LYS 68 HG2 -0.03 0.01 0.06 -0.04 1.46 1.46 1pcfB1 LYS 68 HG3 -0.03 -0.02 0.10 -0.04 1.46 1.46 1pcfB1 LYS 68 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 1pcfB1 LYS 68 HD3 -0.02 0.01 0.03 -0.04 1.68 1.65 1pcfB1 LYS 68 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1pcfB1 LYS 68 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1pcfB1 MET 69 H -0.02 0.12 0.23 -0.55 8.47 8.25 1pcfB1 MET 69 HA 0.16 -0.00 0.31 -0.75 4.52 4.24 1pcfB1 MET 69 HB2 -0.00 0.16 -0.05 -0.04 2.15 2.22 1pcfB1 MET 69 HB3 0.08 0.19 0.26 -0.04 2.03 2.53 1pcfB1 MET 69 HG2 -0.02 -0.10 -0.26 -0.04 2.63 2.21 1pcfB1 MET 69 HG3 -0.06 0.03 -0.03 -0.04 2.56 2.46 1pcfB1 MET 69 HE3 0.04 0.06 -0.08 -0.04 2.10 2.07 1pcfB1 ARG 70 H -0.31 0.38 -0.29 -0.55 8.46 7.69 1pcfB1 ARG 70 HA 0.18 0.29 1.01 -0.75 4.34 5.07 1pcfB1 ARG 70 HB2 -0.08 -0.11 -0.23 -0.04 1.90 1.45 1pcfB1 ARG 70 HB3 -0.00 -0.02 -0.08 -0.04 1.80 1.66 1pcfB1 ARG 70 HG2 0.04 -0.02 -0.10 -0.04 1.67 1.54 1pcfB1 ARG 70 HG3 0.03 0.12 -0.33 -0.04 1.67 1.45 1pcfB1 ARG 70 HD2 -0.03 0.02 -0.14 -0.04 3.22 3.03 1pcfB1 ARG 70 HD3 -0.01 -0.02 -0.13 -0.04 3.22 3.02 1pcfB1 TYR 71 H 0.32 0.64 0.29 -0.55 8.29 8.99 1pcfB1 TYR 71 HA 0.03 0.15 1.01 -0.75 4.56 4.99 1pcfB1 TYR 71 HB2 -0.25 -0.00 -0.06 -0.04 3.06 2.70 1pcfB1 TYR 71 HB3 -0.10 0.04 -0.12 -0.04 2.98 2.76 1pcfB1 TYR 71 HD2 -0.26 0.00 -0.39 -0.04 7.15 6.46 1pcfB1 TYR 71 HE2 -0.12 -0.03 -0.10 -0.04 6.85 6.56 1pcfB1 VAL 72 H 0.19 0.72 0.36 -0.55 8.24 8.96 1pcfB1 VAL 72 HA 0.10 0.34 1.07 -0.75 4.13 4.89 1pcfB1 VAL 72 HB 0.19 -0.04 0.12 -0.04 2.12 2.34 1pcfB1 VAL 72 HG13 -0.14 -0.00 -0.26 -0.04 0.97 0.52 1pcfB1 VAL 72 HG23 0.05 -0.02 -0.03 -0.04 0.95 0.91 1pcfB1 SER 73 H 0.07 0.64 0.34 -0.55 8.46 8.96 1pcfB1 SER 73 HA 0.06 0.35 1.03 -0.75 4.49 5.17 1pcfB1 SER 73 HB2 0.07 -0.03 -0.07 -0.04 3.95 3.87 1pcfB1 SER 73 HB3 0.07 -0.06 0.12 -0.04 3.93 4.03 1pcfB1 VAL 74 H 0.08 0.90 0.35 -0.55 8.24 9.01 1pcfB1 VAL 74 HA -0.04 0.28 1.09 -0.75 4.13 4.72 1pcfB1 VAL 74 HB 0.15 0.06 0.19 -0.04 2.12 2.48 1pcfB1 VAL 74 HG13 -0.02 -0.03 -0.11 -0.04 0.97 0.77 1pcfB1 VAL 74 HG23 -0.07 -0.02 -0.08 -0.04 0.95 0.74 1pcfB1 ARG 75 H 0.01 0.47 0.28 -0.55 8.46 8.66 1pcfB1 ARG 75 HA 0.03 0.18 0.73 -0.75 4.34 4.53 1pcfB1 ARG 75 HB2 0.05 0.01 0.04 -0.04 1.90 1.95 1pcfB1 ARG 75 HB3 0.03 0.07 -0.34 -0.04 1.80 1.52 1pcfB1 ARG 75 HG2 0.05 -0.05 -0.11 -0.04 1.67 1.52 1pcfB1 ARG 75 HG3 0.14 -0.01 -0.49 -0.04 1.67 1.27 1pcfB1 ARG 75 HD2 0.06 0.03 -0.10 -0.04 3.22 3.17 1pcfB1 ARG 75 HD3 0.01 0.01 -0.14 -0.04 3.22 3.06 1pcfB1 ASP 76 H 0.04 0.22 0.06 -0.55 8.40 8.17 1pcfB1 ASP 76 HA 0.05 0.14 0.55 -0.75 4.63 4.63 1pcfB1 ASP 76 HB2 0.03 0.04 0.01 -0.04 2.71 2.74 1pcfB1 ASP 76 HB3 0.02 0.02 0.18 -0.04 2.70 2.88 1pcfB1 PHE 77 H 0.17 0.78 0.07 -0.55 8.34 8.81 1pcfB1 PHE 77 HA -0.00 0.12 0.85 -0.75 4.62 4.83 1pcfB1 PHE 77 HB2 -0.00 0.00 -0.02 -0.04 3.15 3.09 1pcfB1 PHE 77 HB3 -0.00 0.07 0.14 -0.04 3.06 3.23 1pcfB1 PHE 77 HD2 -0.00 0.00 -0.02 -0.04 7.28 7.22 1pcfB1 PHE 77 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 1pcfB1 PHE 77 HZ -0.00 0.00 -0.04 -0.04 7.32 7.24 1pcfB1 LYS 78 H -0.22 0.24 0.04 -0.55 8.42 7.94 1pcfB1 LYS 78 HA -0.20 0.04 0.28 -0.75 4.32 3.68 1pcfB1 LYS 78 HB2 -0.66 0.13 -0.39 -0.04 1.87 0.91 1pcfB1 LYS 78 HB3 -0.26 0.02 0.21 -0.04 1.79 1.71 1pcfB1 LYS 78 HG2 -0.29 0.02 0.03 -0.04 1.46 1.18 1pcfB1 LYS 78 HG3 -0.53 -0.03 0.02 -0.04 1.46 0.87 1pcfB1 LYS 78 HD2 -1.77 -0.01 -0.13 -0.04 1.69 -0.25 1pcfB1 LYS 78 HD3 -0.38 0.02 -0.03 -0.04 1.68 1.24 1pcfB1 LYS 78 HE2 -0.33 -0.00 -0.02 -0.04 2.99 2.60 1pcfB1 LYS 78 HE3 -0.14 0.01 -0.03 -0.04 2.99 2.80 1pcfB1 GLY 79 H -0.05 0.05 -0.44 -0.55 8.43 7.45 1pcfB1 GLY 79 HA2 -0.02 -0.02 0.24 -0.51 4.01 3.70 1pcfB1 GLY 79 HA3 -0.03 0.19 0.65 -0.51 4.01 4.31 1pcfB1 LYS 80 H 0.02 0.48 -0.41 -0.55 8.42 7.95 1pcfB1 LYS 80 HA 0.03 0.17 0.98 -0.75 4.32 4.75 1pcfB1 LYS 80 HB2 0.10 0.05 0.02 -0.04 1.87 2.00 1pcfB1 LYS 80 HB3 0.06 0.01 -0.00 -0.04 1.79 1.82 1pcfB1 LYS 80 HG2 0.02 0.05 -0.23 -0.04 1.46 1.26 1pcfB1 LYS 80 HG3 0.05 -0.02 -0.04 -0.04 1.46 1.41 1pcfB1 LYS 80 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 1pcfB1 LYS 80 HD3 0.03 0.05 0.05 -0.04 1.68 1.77 1pcfB1 LYS 80 HE2 0.01 0.04 -0.08 -0.04 2.99 2.92 1pcfB1 LYS 80 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1pcfB1 VAL 81 H 0.04 0.12 0.16 -0.55 8.24 8.00 1pcfB1 VAL 81 HA 0.04 0.23 0.72 -0.75 4.13 4.37 1pcfB1 VAL 81 HB 0.03 -0.07 0.16 -0.04 2.12 2.19 1pcfB1 VAL 81 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.79 1pcfB1 VAL 81 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 1pcfB1 LEU 82 H 0.02 0.63 0.42 -0.55 8.37 8.89 1pcfB1 LEU 82 HA 0.00 0.22 0.91 -0.75 4.35 4.73 1pcfB1 LEU 82 HB2 0.00 -0.03 0.10 -0.04 1.64 1.67 1pcfB1 LEU 82 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.51 1pcfB1 LEU 82 HG 0.10 0.06 -0.35 -0.04 1.64 1.40 1pcfB1 LEU 82 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 1pcfB1 LEU 82 HD23 0.03 0.02 -0.15 -0.04 0.89 0.76 1pcfB1 ILE 83 H -0.07 0.77 0.28 -0.55 8.25 8.69 1pcfB1 ILE 83 HA -0.20 0.29 1.00 -0.75 4.18 4.51 1pcfB1 ILE 83 HB -0.25 -0.06 0.17 -0.04 1.89 1.71 1pcfB1 ILE 83 HG12 -1.18 -0.01 -0.05 -0.04 1.49 0.21 1pcfB1 ILE 83 HG13 -0.39 0.07 -0.07 -0.04 1.21 0.77 1pcfB1 ILE 83 HG23 -0.96 0.01 -0.11 -0.04 0.93 -0.18 1pcfB1 ILE 83 HD13 -0.09 -0.02 -0.25 -0.04 0.88 0.48 1pcfB1 ASP 84 H -0.06 0.82 0.29 -0.55 8.40 8.90 1pcfB1 ASP 84 HA -0.02 0.23 1.03 -0.75 4.63 5.12 1pcfB1 ASP 84 HB2 -0.04 -0.05 -0.07 -0.04 2.71 2.51 1pcfB1 ASP 84 HB3 0.01 -0.02 0.17 -0.04 2.70 2.82 1pcfB1 ILE 85 H 0.03 0.63 0.40 -0.55 8.25 8.76 1pcfB1 ILE 85 HA 0.08 0.20 1.00 -0.75 4.18 4.71 1pcfB1 ILE 85 HB 0.07 -0.04 0.20 -0.04 1.89 2.07 1pcfB1 ILE 85 HG12 0.02 0.02 -0.14 -0.04 1.49 1.36 1pcfB1 ILE 85 HG13 0.02 0.01 -0.17 -0.04 1.21 1.04 1pcfB1 ILE 85 HG23 0.08 0.00 -0.10 -0.04 0.93 0.88 1pcfB1 ILE 85 HD13 0.22 -0.01 -0.04 -0.04 0.88 1.01 1pcfB1 ARG 86 H 0.17 0.49 0.29 -0.55 8.46 8.85 1pcfB1 ARG 86 HA 0.05 0.19 1.10 -0.75 4.34 4.93 1pcfB1 ARG 86 HB2 0.02 -0.11 -0.56 -0.04 1.90 1.21 1pcfB1 ARG 86 HB3 0.08 -0.00 -0.17 -0.04 1.80 1.68 1pcfB1 ARG 86 HG2 -0.27 0.24 -0.12 -0.04 1.67 1.48 1pcfB1 ARG 86 HG3 -0.07 -0.01 -0.26 -0.04 1.67 1.29 1pcfB1 ARG 86 HD2 -0.28 -0.09 -0.15 -0.04 3.22 2.66 1pcfB1 ARG 86 HD3 -0.21 0.19 -0.12 -0.04 3.22 3.04 1pcfB1 GLU 87 H 0.03 0.58 0.30 -0.55 8.60 8.97 1pcfB1 GLU 87 HA 0.18 0.23 0.94 -0.75 4.29 4.89 1pcfB1 GLU 87 HB2 0.07 -0.13 0.16 -0.04 2.09 2.15 1pcfB1 GLU 87 HB3 0.04 0.05 0.07 -0.04 1.99 2.11 1pcfB1 GLU 87 HG2 0.03 0.04 0.05 -0.04 2.34 2.43 1pcfB1 GLU 87 HG3 0.05 0.05 0.09 -0.04 2.34 2.49 1pcfB1 TYR 88 H 0.30 0.68 0.39 -0.55 8.29 9.12 1pcfB1 TYR 88 HA 0.23 0.11 1.00 -0.75 4.56 5.15 1pcfB1 TYR 88 HB2 0.19 -0.02 -0.04 -0.04 3.06 3.16 1pcfB1 TYR 88 HB3 0.13 0.01 -0.08 -0.04 2.98 3.00 1pcfB1 TYR 88 HD2 0.13 0.02 -0.42 -0.04 7.15 6.84 1pcfB1 TYR 88 HE2 0.06 0.07 -0.16 -0.04 6.85 6.78 1pcfB1 TRP 89 H 0.46 0.69 0.32 -0.55 7.97 8.90 1pcfB1 TRP 89 HA 0.07 0.16 0.87 -0.75 4.62 4.96 1pcfB1 TRP 89 HB2 0.02 0.01 -0.04 -0.04 3.23 3.19 1pcfB1 TRP 89 HB3 0.03 0.07 -0.07 -0.04 3.23 3.21 1pcfB1 TRP 89 HD1 -0.02 -0.04 -0.24 -0.04 7.22 6.89 1pcfB1 TRP 89 HE1 -0.01 -0.10 -0.03 -0.04 10.20 10.02 1pcfB1 TRP 89 HE3 0.01 0.06 -0.01 -0.04 7.59 7.61 1pcfB1 TRP 89 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.36 1pcfB1 TRP 89 HZ3 0.01 0.00 -0.00 -0.04 7.13 7.10 1pcfB1 TRP 89 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.14 1pcfB1 MET 90 H 0.21 0.18 0.13 -0.55 8.47 8.44 1pcfB1 MET 90 HA 0.14 0.28 0.87 -0.75 4.52 5.07 1pcfB1 MET 90 HB2 0.09 -0.04 -0.08 -0.04 2.15 2.08 1pcfB1 MET 90 HB3 0.09 -0.02 0.07 -0.04 2.03 2.12 1pcfB1 MET 90 HG2 0.07 0.16 -0.20 -0.04 2.63 2.62 1pcfB1 MET 90 HG3 0.06 0.01 -0.42 -0.04 2.56 2.17 1pcfB1 MET 90 HE3 0.03 0.00 -0.07 -0.04 2.10 2.03 1pcfB1 ASP 91 H 0.09 0.62 0.17 -0.55 8.40 8.74 1pcfB1 ASP 91 HA 0.10 0.19 0.67 -0.75 4.63 4.83 1pcfB1 ASP 91 HB2 0.02 0.03 0.16 -0.04 2.71 2.88 1pcfB1 ASP 91 HB3 0.04 0.06 0.03 -0.04 2.70 2.80 1pcfB1 PRO 92 HA 0.04 0.14 0.39 -0.51 4.44 4.50 1pcfB1 PRO 92 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 1pcfB1 PRO 92 HB3 0.02 0.05 0.12 -0.04 2.02 2.18 1pcfB1 PRO 92 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 1pcfB1 PRO 92 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1pcfB1 PRO 92 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 1pcfB1 PRO 92 HD3 0.05 0.17 0.22 -0.04 3.65 4.05 1pcfB1 GLU 93 H 0.02 0.04 -0.38 -0.55 8.60 7.74 1pcfB1 GLU 93 HA 0.01 0.20 0.62 -0.75 4.29 4.37 1pcfB1 GLU 93 HB2 0.01 -0.06 -0.00 -0.04 2.09 2.00 1pcfB1 GLU 93 HB3 0.01 0.04 0.11 -0.04 1.99 2.11 1pcfB1 GLU 93 HG2 0.00 0.02 -0.00 -0.04 2.34 2.32 1pcfB1 GLU 93 HG3 0.01 0.06 -0.06 -0.04 2.34 2.31 1pcfB1 GLY 94 H 0.03 0.51 -0.39 -0.55 8.43 8.03 1pcfB1 GLY 94 HA2 0.03 0.05 0.20 -0.51 4.01 3.78 1pcfB1 GLY 94 HA3 0.02 0.10 0.39 -0.51 4.01 4.01 1pcfB1 GLU 95 H 0.03 -0.06 -0.27 -0.55 8.60 7.75 1pcfB1 GLU 95 HA 0.01 0.16 0.61 -0.75 4.29 4.33 1pcfB1 GLU 95 HB2 0.03 -0.07 -0.14 -0.04 2.09 1.88 1pcfB1 GLU 95 HB3 0.01 0.10 -0.05 -0.04 1.99 2.01 1pcfB1 GLU 95 HG2 0.01 0.08 -0.11 -0.04 2.34 2.28 1pcfB1 GLU 95 HG3 0.01 -0.10 -0.20 -0.04 2.34 2.01 1pcfB1 MET 96 H 0.01 0.14 0.17 -0.55 8.47 8.24 1pcfB1 MET 96 HA 0.12 0.25 0.63 -0.75 4.52 4.77 1pcfB1 MET 96 HB2 -0.06 -0.03 0.12 -0.04 2.15 2.14 1pcfB1 MET 96 HB3 0.00 0.01 -0.04 -0.04 2.03 1.97 1pcfB1 MET 96 HG2 -0.02 0.01 0.04 -0.04 2.63 2.62 1pcfB1 MET 96 HG3 -0.11 -0.02 -0.02 -0.04 2.56 2.37 1pcfB1 MET 96 HE3 0.14 -0.01 -0.18 -0.04 2.10 2.01 1pcfB1 LYS 97 H 0.25 0.68 0.37 -0.55 8.42 9.16 1pcfB1 LYS 97 HA 0.11 0.20 0.89 -0.75 4.32 4.77 1pcfB1 LYS 97 HB2 0.07 -0.08 -0.04 -0.04 1.87 1.78 1pcfB1 LYS 97 HB3 -0.00 0.08 -0.03 -0.04 1.79 1.79 1pcfB1 LYS 97 HG2 0.06 0.03 -0.51 -0.04 1.46 1.01 1pcfB1 LYS 97 HG3 0.02 -0.08 -0.12 -0.04 1.46 1.24 1pcfB1 LYS 97 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1pcfB1 LYS 97 HD3 0.03 0.13 0.04 -0.04 1.68 1.83 1pcfB1 LYS 97 HE2 0.02 -0.04 -0.22 -0.04 2.99 2.71 1pcfB1 LYS 97 HE3 0.01 -0.07 -0.08 -0.04 2.99 2.80 1pcfB1 PRO 98 HA -0.87 0.07 0.46 -0.51 4.44 3.59 1pcfB1 PRO 98 HB2 -0.23 0.11 -0.05 -0.04 2.28 2.06 1pcfB1 PRO 98 HB3 -0.35 0.00 0.00 -0.04 2.02 1.63 1pcfB1 PRO 98 HG2 -0.08 0.02 0.08 -0.04 2.03 2.00 1pcfB1 PRO 98 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 1pcfB1 PRO 98 HD2 0.00 0.08 0.20 -0.04 3.68 3.91 1pcfB1 PRO 98 HD3 0.10 0.15 0.12 -0.04 3.65 3.98 1pcfB1 GLY 99 H -0.18 0.74 0.45 -0.55 8.43 8.88 1pcfB1 GLY 99 HA2 -0.05 0.12 0.71 -0.51 4.01 4.28 1pcfB1 GLY 99 HA3 0.26 -0.04 0.31 -0.51 4.01 4.03 1pcfB1 ARG 100 H 0.05 0.11 0.12 -0.55 8.46 8.19 1pcfB1 ARG 100 HA -0.03 0.16 0.51 -0.75 4.34 4.23 1pcfB1 ARG 100 HB2 0.03 -0.02 0.07 -0.04 1.90 1.94 1pcfB1 ARG 100 HB3 -0.00 0.02 0.10 -0.04 1.80 1.88 1pcfB1 ARG 100 HG2 -0.06 0.05 -0.00 -0.04 1.67 1.62 1pcfB1 ARG 100 HG3 -0.07 -0.04 0.07 -0.04 1.67 1.58 1pcfB1 ARG 100 HD2 -0.07 -0.00 0.02 -0.04 3.22 3.12 1pcfB1 ARG 100 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.18 1pcfB1 LYS 101 H 0.08 0.03 -0.23 -0.55 8.42 7.75 1pcfB1 LYS 101 HA 0.03 0.15 0.61 -0.75 4.32 4.35 1pcfB1 LYS 101 HB2 0.06 -0.05 0.20 -0.04 1.87 2.05 1pcfB1 LYS 101 HB3 0.04 0.04 0.09 -0.04 1.79 1.92 1pcfB1 LYS 101 HG2 0.04 0.06 -0.02 -0.04 1.46 1.51 1pcfB1 LYS 101 HG3 0.09 -0.10 -0.01 -0.04 1.46 1.40 1pcfB1 LYS 101 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 1pcfB1 LYS 101 HD3 0.04 0.03 0.01 -0.04 1.68 1.71 1pcfB1 LYS 101 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 1pcfB1 LYS 101 HE3 0.09 -0.03 -0.01 -0.04 2.99 3.00 1pcfB1 GLY 102 H 0.01 0.52 0.31 -0.55 8.43 8.73 1pcfB1 GLY 102 HA2 0.02 0.21 0.82 -0.51 4.01 4.55 1pcfB1 GLY 102 HA3 -0.01 -0.00 0.21 -0.51 4.01 3.70 1pcfB1 ILE 103 H 0.02 0.59 0.36 -0.55 8.25 8.67 1pcfB1 ILE 103 HA 0.00 0.14 0.72 -0.75 4.18 4.29 1pcfB1 ILE 103 HB 0.03 0.06 -0.03 -0.04 1.89 1.90 1pcfB1 ILE 103 HG12 0.03 0.01 -0.33 -0.04 1.49 1.16 1pcfB1 ILE 103 HG13 0.02 0.00 0.09 -0.04 1.21 1.28 1pcfB1 ILE 103 HG23 0.05 0.00 0.04 -0.04 0.93 0.98 1pcfB1 ILE 103 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 1pcfB1 SER 104 H -0.01 0.20 0.14 -0.55 8.46 8.24 1pcfB1 SER 104 HA -0.02 0.18 0.98 -0.75 4.49 4.88 1pcfB1 SER 104 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.00 1pcfB1 SER 104 HB3 -0.05 0.02 -0.02 -0.04 3.93 3.84 1pcfB1 LEU 105 H 0.00 0.77 0.33 -0.55 8.37 8.93 1pcfB1 LEU 105 HA 0.06 0.11 0.96 -0.75 4.35 4.72 1pcfB1 LEU 105 HB2 0.10 0.05 0.11 -0.04 1.64 1.87 1pcfB1 LEU 105 HB3 0.16 -0.10 -0.01 -0.04 1.64 1.65 1pcfB1 LEU 105 HG 0.09 0.06 -0.15 -0.04 1.64 1.60 1pcfB1 LEU 105 HD13 0.27 0.00 -0.09 -0.04 0.93 1.08 1pcfB1 LEU 105 HD23 0.08 0.01 -0.10 -0.04 0.89 0.84 1pcfB1 ASN 106 H 0.07 0.08 0.20 -0.55 8.53 8.33 1pcfB1 ASN 106 HA 0.05 0.39 0.79 -0.75 4.76 5.23 1pcfB1 ASN 106 HB2 0.05 0.09 0.22 -0.04 2.88 3.20 1pcfB1 ASN 106 HB3 0.05 0.09 0.10 -0.04 2.79 2.98 1pcfB1 ASN 106 HD21 0.04 0.01 0.05 -0.04 7.03 7.09 1pcfB1 ASN 106 HD22 0.04 0.10 0.06 -0.04 7.74 7.90 1pcfB1 PRO 107 HA 0.20 0.09 0.31 -0.51 4.44 4.54 1pcfB1 PRO 107 HB2 0.08 0.02 0.09 -0.04 2.28 2.43 1pcfB1 PRO 107 HB3 0.11 0.07 0.09 -0.04 2.02 2.25 1pcfB1 PRO 107 HG2 0.05 0.05 0.12 -0.04 2.03 2.20 1pcfB1 PRO 107 HG3 0.04 0.07 0.02 -0.04 2.03 2.12 1pcfB1 PRO 107 HD2 0.05 0.07 0.27 -0.04 3.68 4.03 1pcfB1 PRO 107 HD3 0.04 0.50 0.30 -0.04 3.65 4.45 1pcfB1 GLU 108 H 0.08 0.14 -0.12 -0.55 8.60 8.15 1pcfB1 GLU 108 HA 0.06 0.13 0.46 -0.75 4.29 4.18 1pcfB1 GLU 108 HB2 0.04 0.04 0.10 -0.04 2.09 2.23 1pcfB1 GLU 108 HB3 0.05 -0.03 0.04 -0.04 1.99 2.01 1pcfB1 GLU 108 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.16 1pcfB1 GLU 108 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 1pcfB1 GLN 109 H 0.09 0.08 -0.18 -0.55 8.47 7.92 1pcfB1 GLN 109 HA 0.05 0.09 0.42 -0.75 4.36 4.17 1pcfB1 GLN 109 HB2 0.11 -0.01 0.15 -0.04 2.15 2.35 1pcfB1 GLN 109 HB3 0.09 0.06 0.03 -0.04 2.02 2.15 1pcfB1 GLN 109 HG2 0.05 0.07 0.05 -0.04 2.40 2.53 1pcfB1 GLN 109 HG3 0.05 -0.08 0.05 -0.04 2.39 2.37 1pcfB1 GLN 109 HE21 0.03 0.06 0.06 -0.04 6.97 7.09 1pcfB1 GLN 109 HE22 0.03 0.02 0.04 -0.04 7.69 7.74 1pcfB1 TRP 110 H 0.29 0.57 -0.12 -0.55 7.97 8.16 1pcfB1 TRP 110 HA 0.00 0.04 0.52 -0.75 4.62 4.43 1pcfB1 TRP 110 HB2 0.01 0.02 0.01 -0.04 3.23 3.23 1pcfB1 TRP 110 HB3 0.00 0.07 0.09 -0.04 3.23 3.35 1pcfB1 TRP 110 HD1 -0.01 0.02 -0.08 -0.04 7.22 7.11 1pcfB1 TRP 110 HE1 -0.04 0.01 -0.06 -0.04 10.20 10.07 1pcfB1 TRP 110 HE3 0.00 -0.01 0.01 -0.04 7.59 7.55 1pcfB1 TRP 110 HZ2 -0.07 0.02 -0.05 -0.04 7.44 7.30 1pcfB1 TRP 110 HZ3 -0.00 0.02 -0.05 -0.04 7.13 7.05 1pcfB1 TRP 110 HH2 -0.04 0.02 -0.05 -0.04 7.19 7.08 1pcfB1 SER 111 H 0.11 0.50 -0.21 -0.55 8.46 8.31 1pcfB1 SER 111 HA -0.24 0.01 0.41 -0.75 4.49 3.91 1pcfB1 SER 111 HB2 0.03 0.01 0.14 -0.04 3.95 4.08 1pcfB1 SER 111 HB3 0.02 0.15 0.25 -0.04 3.93 4.31 1pcfB1 GLN 112 H -0.02 0.42 -0.18 -0.55 8.47 8.14 1pcfB1 GLN 112 HA -0.06 0.03 0.47 -0.75 4.36 4.05 1pcfB1 GLN 112 HB2 -0.00 0.09 0.16 -0.04 2.15 2.35 1pcfB1 GLN 112 HB3 -0.02 -0.03 -0.00 -0.04 2.02 1.92 1pcfB1 GLN 112 HG2 -0.00 0.16 0.07 -0.04 2.40 2.59 1pcfB1 GLN 112 HG3 0.00 -0.04 0.01 -0.04 2.39 2.31 1pcfB1 GLN 112 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 1pcfB1 GLN 112 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 1pcfB1 LEU 113 H -0.09 0.56 -0.11 -0.55 8.37 8.19 1pcfB1 LEU 113 HA -0.09 0.01 0.50 -0.75 4.35 4.02 1pcfB1 LEU 113 HB2 -0.01 0.02 0.14 -0.04 1.64 1.74 1pcfB1 LEU 113 HB3 -0.32 0.14 0.18 -0.04 1.64 1.60 1pcfB1 LEU 113 HG -0.22 0.00 -0.14 -0.04 1.64 1.25 1pcfB1 LEU 113 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 1pcfB1 LEU 113 HD23 0.16 -0.01 -0.02 -0.04 0.89 0.98 1pcfB1 LYS 114 H -0.46 0.59 -0.13 -0.55 8.42 7.87 1pcfB1 LYS 114 HA -0.33 0.00 0.36 -0.75 4.32 3.60 1pcfB1 LYS 114 HB2 -0.34 0.11 0.14 -0.04 1.87 1.74 1pcfB1 LYS 114 HB3 -0.27 -0.05 0.05 -0.04 1.79 1.48 1pcfB1 LYS 114 HG2 -0.72 -0.05 0.02 -0.04 1.46 0.67 1pcfB1 LYS 114 HG3 -1.29 0.20 0.06 -0.04 1.46 0.38 1pcfB1 LYS 114 HD2 -0.27 -0.02 -0.01 -0.04 1.69 1.36 1pcfB1 LYS 114 HD3 -0.48 -0.02 -0.03 -0.04 1.68 1.11 1pcfB1 LYS 114 HE2 -0.67 -0.04 -0.16 -0.04 2.99 2.08 1pcfB1 LYS 114 HE3 -0.36 0.05 -0.00 -0.04 2.99 2.63 1pcfB1 GLU 115 H -0.15 0.51 -0.16 -0.55 8.60 8.25 1pcfB1 GLU 115 HA -0.09 0.00 0.41 -0.75 4.29 3.86 1pcfB1 GLU 115 HB2 -0.07 0.10 0.12 -0.04 2.09 2.20 1pcfB1 GLU 115 HB3 -0.05 -0.07 0.04 -0.04 1.99 1.87 1pcfB1 GLU 115 HG2 -0.06 -0.06 0.05 -0.04 2.34 2.22 1pcfB1 GLU 115 HG3 -0.09 0.27 0.11 -0.04 2.34 2.59 1pcfB1 GLN 116 H -0.10 0.47 -0.34 -0.55 8.47 7.96 1pcfB1 GLN 116 HA -0.05 0.04 0.70 -0.75 4.36 4.30 1pcfB1 GLN 116 HB2 -0.06 0.17 0.16 -0.04 2.15 2.38 1pcfB1 GLN 116 HB3 -0.04 -0.14 0.17 -0.04 2.02 1.97 1pcfB1 GLN 116 HG2 -0.05 0.21 0.05 -0.04 2.40 2.58 1pcfB1 GLN 116 HG3 -0.03 -0.05 0.00 -0.04 2.39 2.27 1pcfB1 GLN 116 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 1pcfB1 GLN 116 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 1pcfB1 ILE 117 H -0.09 0.50 -0.28 -0.55 8.25 7.83 1pcfB1 ILE 117 HA -0.06 0.01 0.14 -0.75 4.18 3.52 1pcfB1 ILE 117 HB -0.09 0.13 0.18 -0.04 1.89 2.07 1pcfB1 ILE 117 HG12 -0.09 -0.06 0.01 -0.04 1.49 1.31 1pcfB1 ILE 117 HG13 -0.15 0.21 0.08 -0.04 1.21 1.30 1pcfB1 ILE 117 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1pcfB1 ILE 117 HD13 -0.17 0.00 0.04 -0.04 0.88 0.71 1pcfB1 SER 118 H -0.05 0.22 -0.11 -0.55 8.46 7.98 1pcfB1 SER 118 HA -0.03 0.06 0.37 -0.75 4.49 4.14 1pcfB1 SER 118 HB2 -0.03 0.04 0.08 -0.04 3.95 4.00 1pcfB1 SER 118 HB3 -0.02 0.02 -0.13 -0.04 3.93 3.75 1pcfB1 ASP 119 H -0.03 0.17 -0.18 -0.55 8.40 7.81 1pcfB1 ASP 119 HA -0.02 0.04 0.63 -0.75 4.63 4.53 1pcfB1 ASP 119 HB2 -0.03 0.13 0.16 -0.04 2.71 2.93 1pcfB1 ASP 119 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.66 1pcfB1 ILE 120 H -0.03 0.65 -0.04 -0.55 8.25 8.27 1pcfB1 ILE 120 HA -0.01 0.01 0.41 -0.75 4.18 3.84 1pcfB1 ILE 120 HB -0.03 0.07 0.10 -0.04 1.89 1.99 1pcfB1 ILE 120 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.40 1pcfB1 ILE 120 HG13 -0.03 0.04 0.03 -0.04 1.21 1.22 1pcfB1 ILE 120 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.75 1pcfB1 ILE 120 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.66 1pcfB1 ASP 121 H -0.02 0.73 -0.04 -0.55 8.40 8.52 1pcfB1 ASP 121 HA -0.01 -0.00 0.33 -0.75 4.63 4.20 1pcfB1 ASP 121 HB2 -0.02 0.11 0.19 -0.04 2.71 2.95 1pcfB1 ASP 121 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.63 1pcfB1 ASP 122 H -0.02 0.49 -0.23 -0.55 8.40 8.09 1pcfB1 ASP 122 HA -0.01 0.01 0.42 -0.75 4.63 4.29 1pcfB1 ASP 122 HB2 -0.01 0.01 0.14 -0.04 2.71 2.80 1pcfB1 ASP 122 HB3 -0.01 0.14 0.22 -0.04 2.70 3.01 1pcfB1 ALA 123 H -0.01 0.45 -0.20 -0.55 8.40 8.09 1pcfB1 ALA 123 HA -0.01 0.01 0.41 -0.75 4.34 3.99 1pcfB1 ALA 123 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1pcfB1 VAL 124 H -0.01 0.57 -0.05 -0.55 8.24 8.20 1pcfB1 VAL 124 HA -0.00 -0.01 0.41 -0.75 4.13 3.77 1pcfB1 VAL 124 HB -0.01 0.11 0.14 -0.04 2.12 2.32 1pcfB1 VAL 124 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 1pcfB1 VAL 124 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.94 1pcfB1 ARG 125 H -0.01 0.51 -0.20 -0.55 8.46 8.22 1pcfB1 ARG 125 HA -0.01 0.05 0.56 -0.75 4.34 4.19 1pcfB1 ARG 125 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.91 1pcfB1 ARG 125 HB3 -0.01 0.01 0.10 -0.04 1.80 1.87 1pcfB1 ARG 125 HG2 -0.01 0.08 0.13 -0.04 1.67 1.84 1pcfB1 ARG 125 HG3 -0.01 0.01 -0.10 -0.04 1.67 1.52 1pcfB1 ARG 125 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1pcfB1 ARG 125 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.14 1pcfB1 LYS 126 H -0.01 0.31 -0.31 -0.55 8.42 7.86 1pcfB1 LYS 126 HA -0.00 0.11 0.67 -0.75 4.32 4.35 1pcfB1 LYS 126 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 1pcfB1 LYS 126 HB3 -0.00 -0.08 0.02 -0.04 1.79 1.69 1pcfB1 LYS 126 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 1pcfB1 LYS 126 HG3 -0.01 0.07 -0.01 -0.04 1.46 1.47 1pcfB1 LYS 126 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.60 1pcfB1 LYS 126 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.57 1pcfB1 LYS 126 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1pcfB1 LYS 126 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1pcfB1 LEU 127 H -0.00 0.55 -0.08 -0.55 8.37 8.29 1pcfB1 LEU 127 HA -0.00 0.11 0.49 -0.75 4.35 4.20 1pcfB1 LEU 127 HB2 -0.00 0.14 0.10 -0.04 1.64 1.83 1pcfB1 LEU 127 HB3 -0.00 -0.07 0.06 -0.04 1.64 1.59 1pcfB1 LEU 127 HG -0.00 0.00 -0.02 -0.04 1.64 1.58 1pcfB1 LEU 127 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.84 1pcfB1 LEU 127 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82