============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 1.076 -5.268 27.443 -99.200 -91.000 HIS 14 0.900 -5.439 -2.773 18.551 -99.200 -91.000 PHE 23 1.000 -0.361 -8.690 16.484 -99.200 -91.000 TYR 27 0.840 7.977 -3.887 28.410 -99.200 -91.000 PHE 31 1.000 15.171 -9.158 30.981 -99.200 -91.000 HIS 32 0.900 22.567 -6.833 33.525 -99.200 -91.000 HIS 52 0.900 12.887 -12.612 20.751 -99.200 -91.000 PHE 57 1.000 21.783 -1.314 26.805 -99.200 -91.000 TRP 61 1.040 24.417 0.708 32.630 -99.200 -91.000 TRP6 61 1.020 25.203 1.247 30.467 -99.200 -91.000 PHE 63 1.000 20.561 -6.746 29.082 -99.200 -91.000 TYR 64 0.840 13.552 -1.835 26.471 -99.200 -91.000 TYR 67 0.840 10.014 -13.193 24.525 -99.200 -91.000 TYR 68 0.840 5.711 -9.238 18.319 -99.200 -91.000 PHE 71 1.000 -5.211 -12.373 22.472 -99.200 -91.000 TYR 79 0.840 -5.293 -16.649 24.872 -99.200 -91.000 HIS 85 0.900 16.759 -13.017 35.085 -99.200 -91.000 TRP 96 1.040 -4.950 -10.696 28.673 -99.200 -91.000 TRP6 96 1.020 -6.809 -11.387 27.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpjB1 MET 0 HA -0.01 -0.08 0.14 -0.75 4.52 3.82 3hpjB1 MET 0 HB2 -0.01 -0.09 0.09 -0.04 2.15 2.09 3hpjB1 MET 0 HB3 -0.00 -0.03 0.05 -0.04 2.03 2.00 3hpjB1 MET 0 HG2 0.02 -0.01 -0.08 -0.04 2.63 2.52 3hpjB1 MET 0 HG3 0.04 0.12 -0.14 -0.04 2.56 2.54 3hpjB1 MET 0 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 3hpjB1 ILE 1 H -0.03 0.02 0.05 -0.55 8.25 7.74 3hpjB1 ILE 1 HA 0.01 0.01 0.38 -0.75 4.18 3.82 3hpjB1 ILE 1 HB -0.11 -0.04 0.11 -0.04 1.89 1.81 3hpjB1 ILE 1 HG12 -0.03 0.03 0.01 -0.04 1.49 1.46 3hpjB1 ILE 1 HG13 -0.03 -0.02 0.02 -0.04 1.21 1.14 3hpjB1 ILE 1 HG23 -0.13 -0.00 -0.18 -0.04 0.93 0.57 3hpjB1 ILE 1 HD13 -0.08 -0.00 0.00 -0.04 0.88 0.76 3hpjB1 GLN 2 H 0.05 0.17 0.18 -0.55 8.47 8.33 3hpjB1 GLN 2 HA 0.19 0.25 0.53 -0.75 4.36 4.58 3hpjB1 GLN 2 HB2 0.08 -0.05 0.13 -0.04 2.15 2.27 3hpjB1 GLN 2 HB3 0.13 -0.05 0.02 -0.04 2.02 2.08 3hpjB1 GLN 2 HG2 0.08 -0.00 0.06 -0.04 2.40 2.49 3hpjB1 GLN 2 HG3 0.05 0.23 -0.30 -0.04 2.39 2.33 3hpjB1 GLN 2 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.87 3hpjB1 GLN 2 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 3hpjB1 ARG 3 H 0.29 0.61 0.30 -0.55 8.46 9.10 3hpjB1 ARG 3 HA 0.11 0.15 1.06 -0.75 4.34 4.91 3hpjB1 ARG 3 HB2 0.19 -0.13 0.07 -0.04 1.90 1.99 3hpjB1 ARG 3 HB3 0.11 0.22 0.10 -0.04 1.80 2.19 3hpjB1 ARG 3 HG2 0.07 0.04 -0.06 -0.04 1.67 1.67 3hpjB1 ARG 3 HG3 0.09 -0.11 -0.33 -0.04 1.67 1.28 3hpjB1 ARG 3 HD2 0.08 -0.02 -0.17 -0.04 3.22 3.07 3hpjB1 ARG 3 HD3 0.06 0.01 -0.04 -0.04 3.22 3.20 3hpjB1 THR 4 H 0.09 0.11 0.13 -0.55 8.28 8.06 3hpjB1 THR 4 HA 0.06 0.03 0.37 -0.75 4.39 4.10 3hpjB1 THR 4 HB 0.05 -0.03 0.04 -0.04 4.32 4.34 3hpjB1 THR 4 HG23 0.03 0.04 -0.12 -0.04 1.22 1.12 3hpjB1 PRO 5 HA 0.10 0.21 0.45 -0.51 4.44 4.70 3hpjB1 PRO 5 HB2 -0.15 0.05 -0.11 -0.04 2.28 2.03 3hpjB1 PRO 5 HB3 -0.43 -0.01 -0.01 -0.04 2.02 1.53 3hpjB1 PRO 5 HG2 -0.13 -0.00 -0.02 -0.04 2.03 1.83 3hpjB1 PRO 5 HG3 -0.36 0.02 -0.07 -0.04 2.03 1.58 3hpjB1 PRO 5 HD2 -0.07 0.01 0.10 -0.04 3.68 3.68 3hpjB1 PRO 5 HD3 -0.62 0.15 0.12 -0.04 3.65 3.26 3hpjB1 LYS 6 H 0.07 0.53 0.34 -0.55 8.42 8.80 3hpjB1 LYS 6 HA 0.03 0.10 0.75 -0.75 4.32 4.44 3hpjB1 LYS 6 HB2 0.04 -0.05 0.08 -0.04 1.87 1.90 3hpjB1 LYS 6 HB3 0.05 -0.01 0.01 -0.04 1.79 1.80 3hpjB1 LYS 6 HG2 0.04 -0.02 0.03 -0.04 1.46 1.46 3hpjB1 LYS 6 HG3 0.04 0.09 -0.03 -0.04 1.46 1.52 3hpjB1 LYS 6 HD2 0.04 0.01 -0.01 -0.04 1.69 1.70 3hpjB1 LYS 6 HD3 0.05 0.01 -0.06 -0.04 1.68 1.64 3hpjB1 LYS 6 HE2 0.05 -0.05 -0.07 -0.04 2.99 2.88 3hpjB1 LYS 6 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 3hpjB1 ILE 7 H 0.04 0.24 0.11 -0.55 8.25 8.09 3hpjB1 ILE 7 HA 0.04 0.29 1.00 -0.75 4.18 4.76 3hpjB1 ILE 7 HB 0.03 -0.03 0.02 -0.04 1.89 1.87 3hpjB1 ILE 7 HG12 -0.05 -0.01 -0.20 -0.04 1.49 1.19 3hpjB1 ILE 7 HG13 -0.02 0.02 -0.70 -0.04 1.21 0.48 3hpjB1 ILE 7 HG23 0.04 -0.02 -0.23 -0.04 0.93 0.68 3hpjB1 ILE 7 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 3hpjB1 GLN 8 H 0.20 0.62 0.26 -0.55 8.47 9.00 3hpjB1 GLN 8 HA 0.17 0.16 0.74 -0.75 4.36 4.67 3hpjB1 GLN 8 HB2 0.36 -0.04 0.09 -0.04 2.15 2.51 3hpjB1 GLN 8 HB3 0.18 0.06 -0.04 -0.04 2.02 2.17 3hpjB1 GLN 8 HG2 0.10 0.10 -0.03 -0.04 2.40 2.52 3hpjB1 GLN 8 HG3 0.16 -0.04 -0.26 -0.04 2.39 2.20 3hpjB1 GLN 8 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.85 3hpjB1 GLN 8 HE22 0.16 -0.02 -0.12 -0.04 7.69 7.67 3hpjB1 VAL 9 H 0.27 0.25 0.13 -0.55 8.24 8.33 3hpjB1 VAL 9 HA 0.15 0.35 1.11 -0.75 4.13 5.00 3hpjB1 VAL 9 HB 0.29 -0.02 -0.11 -0.04 2.12 2.24 3hpjB1 VAL 9 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.79 3hpjB1 VAL 9 HG23 0.13 0.03 -0.18 -0.04 0.95 0.89 3hpjB1 TYR 10 H -0.17 0.63 0.35 -0.55 8.29 8.56 3hpjB1 TYR 10 HA 0.52 0.03 0.77 -0.75 4.56 5.12 3hpjB1 TYR 10 HB2 0.18 0.05 -0.02 -0.04 3.06 3.23 3hpjB1 TYR 10 HB3 0.18 0.15 -0.33 -0.04 2.98 2.94 3hpjB1 TYR 10 HD2 0.08 0.07 -0.54 -0.04 7.15 6.72 3hpjB1 TYR 10 HE2 0.06 -0.00 -0.15 -0.04 6.85 6.71 3hpjB1 SER 11 H 0.50 0.13 0.16 -0.55 8.46 8.70 3hpjB1 SER 11 HA -0.10 0.27 1.07 -0.75 4.49 4.97 3hpjB1 SER 11 HB2 0.26 -0.01 0.16 -0.04 3.95 4.32 3hpjB1 SER 11 HB3 0.11 -0.11 0.04 -0.04 3.93 3.93 3hpjB1 ARG 12 H 0.08 0.53 0.34 -0.55 8.46 8.86 3hpjB1 ARG 12 HA -0.01 0.07 0.56 -0.75 4.34 4.20 3hpjB1 ARG 12 HB2 -0.06 0.00 0.11 -0.04 1.90 1.91 3hpjB1 ARG 12 HB3 0.12 -0.18 0.20 -0.04 1.80 1.90 3hpjB1 ARG 12 HG2 -0.89 0.04 -0.28 -0.04 1.67 0.49 3hpjB1 ARG 12 HG3 -0.28 0.01 0.00 -0.04 1.67 1.36 3hpjB1 ARG 12 HD2 0.07 -0.02 -0.05 -0.04 3.22 3.17 3hpjB1 ARG 12 HD3 -0.20 0.01 -0.06 -0.04 3.22 2.93 3hpjB1 HIS 13 H 0.21 0.04 0.00 -0.55 8.41 8.11 3hpjB1 HIS 13 HA 0.08 0.19 0.75 -0.75 4.63 4.90 3hpjB1 HIS 13 HB2 0.08 0.01 -0.00 -0.04 3.26 3.30 3hpjB1 HIS 13 HB3 0.06 0.07 0.08 -0.04 3.20 3.36 3hpjB1 HIS 13 HD2 0.13 -0.13 0.03 -0.04 6.97 6.96 3hpjB1 HIS 13 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 3hpjB1 PRO 14 HA 0.17 0.01 0.50 -0.51 4.44 4.61 3hpjB1 PRO 14 HB2 0.09 0.02 -0.02 -0.04 2.28 2.33 3hpjB1 PRO 14 HB3 0.09 0.03 0.07 -0.04 2.02 2.16 3hpjB1 PRO 14 HG2 0.09 0.02 0.08 -0.04 2.03 2.18 3hpjB1 PRO 14 HG3 0.08 0.04 0.08 -0.04 2.03 2.19 3hpjB1 PRO 14 HD2 0.17 0.08 0.22 -0.04 3.68 4.10 3hpjB1 PRO 14 HD3 0.11 0.17 0.06 -0.04 3.65 3.95 3hpjB1 ALA 15 H 0.23 0.08 0.21 -0.55 8.40 8.37 3hpjB1 ALA 15 HA 0.16 0.14 0.33 -0.75 4.34 4.22 3hpjB1 ALA 15 HB3 0.46 -0.02 0.07 -0.04 1.41 1.87 3hpjB1 GLU 16 H 0.04 0.34 0.12 -0.55 8.60 8.55 3hpjB1 GLU 16 HA 0.04 0.09 0.70 -0.75 4.29 4.37 3hpjB1 GLU 16 HB2 0.00 -0.02 0.04 -0.04 2.09 2.08 3hpjB1 GLU 16 HB3 0.01 0.01 -0.02 -0.04 1.99 1.96 3hpjB1 GLU 16 HG2 0.04 0.02 -0.15 -0.04 2.34 2.21 3hpjB1 GLU 16 HG3 0.05 0.16 -0.52 -0.04 2.34 1.99 3hpjB1 ASN 17 H 0.03 0.11 0.02 -0.55 8.53 8.15 3hpjB1 ASN 17 HA 0.02 0.14 0.16 -0.75 4.76 4.32 3hpjB1 ASN 17 HB2 0.02 0.03 0.09 -0.04 2.88 2.98 3hpjB1 ASN 17 HB3 0.03 -0.04 0.04 -0.04 2.79 2.78 3hpjB1 ASN 17 HD21 0.04 0.07 -0.11 -0.04 7.03 6.99 3hpjB1 ASN 17 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 3hpjB1 GLY 18 H -0.03 0.70 0.28 -0.55 8.43 8.83 3hpjB1 GLY 18 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.78 3hpjB1 GLY 18 HA3 -0.02 0.07 0.55 -0.51 4.01 4.10 3hpjB1 LYS 19 H -0.06 0.48 -0.07 -0.55 8.42 8.21 3hpjB1 LYS 19 HA -0.06 0.11 0.92 -0.75 4.32 4.54 3hpjB1 LYS 19 HB2 -0.05 0.04 0.08 -0.04 1.87 1.90 3hpjB1 LYS 19 HB3 -0.05 0.00 0.04 -0.04 1.79 1.74 3hpjB1 LYS 19 HG2 -0.03 0.01 -0.25 -0.04 1.46 1.15 3hpjB1 LYS 19 HG3 -0.02 0.06 -0.28 -0.04 1.46 1.18 3hpjB1 LYS 19 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 3hpjB1 LYS 19 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 3hpjB1 LYS 19 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.87 3hpjB1 LYS 19 HE3 -0.00 -0.03 -0.08 -0.04 2.99 2.83 3hpjB1 SER 20 H -0.07 0.08 0.19 -0.55 8.46 8.11 3hpjB1 SER 20 HA -0.15 0.07 0.36 -0.75 4.49 4.02 3hpjB1 SER 20 HB2 -0.08 0.01 0.06 -0.04 3.95 3.89 3hpjB1 SER 20 HB3 -0.07 -0.01 0.11 -0.04 3.93 3.92 3hpjB1 ASN 21 H -0.16 0.39 0.43 -0.55 8.53 8.65 3hpjB1 ASN 21 HA 0.20 0.07 0.72 -0.75 4.76 4.99 3hpjB1 ASN 21 HB2 -0.19 0.19 -0.33 -0.04 2.88 2.51 3hpjB1 ASN 21 HB3 -0.28 -0.04 -0.05 -0.04 2.79 2.38 3hpjB1 ASN 21 HD21 0.21 0.40 -0.21 -0.04 7.03 7.39 3hpjB1 ASN 21 HD22 0.02 -0.04 -0.10 -0.04 7.74 7.57 3hpjB1 PHE 22 H 0.42 0.12 0.28 -0.55 8.34 8.60 3hpjB1 PHE 22 HA 0.16 0.26 0.99 -0.75 4.62 5.27 3hpjB1 PHE 22 HB2 0.01 -0.09 0.11 -0.04 3.15 3.14 3hpjB1 PHE 22 HB3 0.00 0.07 -0.08 -0.04 3.06 3.01 3hpjB1 PHE 22 HD2 0.15 -0.06 -0.28 -0.04 7.28 7.06 3hpjB1 PHE 22 HE2 0.13 0.01 -0.10 -0.04 7.38 7.38 3hpjB1 PHE 22 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 3hpjB1 LEU 23 H -0.23 0.65 0.25 -0.55 8.37 8.49 3hpjB1 LEU 23 HA -0.66 0.17 0.95 -0.75 4.35 4.05 3hpjB1 LEU 23 HB2 -2.45 -0.05 -0.06 -0.04 1.64 -0.95 3hpjB1 LEU 23 HB3 -0.75 0.02 0.07 -0.04 1.64 0.94 3hpjB1 LEU 23 HG -0.49 0.07 -0.36 -0.04 1.64 0.81 3hpjB1 LEU 23 HD13 -1.19 0.00 -0.15 -0.04 0.93 -0.44 3hpjB1 LEU 23 HD23 -0.56 -0.02 -0.12 -0.04 0.89 0.15 3hpjB1 ASN 24 H -0.47 0.75 0.37 -0.55 8.53 8.63 3hpjB1 ASN 24 HA -0.10 0.32 1.01 -0.75 4.76 5.23 3hpjB1 ASN 24 HB2 -1.34 0.07 0.03 -0.04 2.88 1.60 3hpjB1 ASN 24 HB3 -0.51 -0.01 -0.09 -0.04 2.79 2.13 3hpjB1 ASN 24 HD21 -0.14 -0.05 -0.13 -0.04 7.03 6.66 3hpjB1 ASN 24 HD22 -0.34 0.06 -0.23 -0.04 7.74 7.19 3hpjB1 CYS 25 H 0.05 0.70 0.28 -0.55 8.50 8.99 3hpjB1 CYS 25 HA 0.06 0.32 0.83 -0.75 4.58 5.03 3hpjB1 CYS 25 HB2 -0.01 -0.03 -0.02 -0.04 2.97 2.87 3hpjB1 CYS 25 HB3 0.05 -0.06 0.12 -0.04 2.97 3.04 3hpjB1 TYR 26 H 0.37 0.70 0.22 -0.55 8.29 9.03 3hpjB1 TYR 26 HA 0.22 0.20 0.97 -0.75 4.56 5.20 3hpjB1 TYR 26 HB2 0.39 -0.03 -0.00 -0.04 3.06 3.37 3hpjB1 TYR 26 HB3 0.32 -0.03 0.16 -0.04 2.98 3.38 3hpjB1 TYR 26 HD2 0.16 -0.01 -0.13 -0.04 7.15 7.13 3hpjB1 TYR 26 HE2 0.12 -0.04 -0.19 -0.04 6.85 6.70 3hpjB1 VAL 27 H 0.08 0.58 0.34 -0.55 8.24 8.69 3hpjB1 VAL 27 HA -0.05 0.42 1.01 -0.75 4.13 4.76 3hpjB1 VAL 27 HB -0.18 0.02 0.01 -0.04 2.12 1.93 3hpjB1 VAL 27 HG13 -0.10 -0.00 -0.15 -0.04 0.97 0.67 3hpjB1 VAL 27 HG23 0.11 -0.03 0.05 -0.04 0.95 1.04 3hpjB1 SER 28 H 0.02 0.49 0.30 -0.55 8.46 8.72 3hpjB1 SER 28 HA 0.16 0.24 0.96 -0.75 4.49 5.09 3hpjB1 SER 28 HB2 0.02 -0.07 0.08 -0.04 3.95 3.94 3hpjB1 SER 28 HB3 -0.40 0.01 -0.11 -0.04 3.93 3.39 3hpjB1 GLY 29 H 0.07 0.25 0.09 -0.55 8.43 8.29 3hpjB1 GLY 29 HA2 0.05 -0.07 0.26 -0.51 4.01 3.75 3hpjB1 GLY 29 HA3 0.08 0.06 0.45 -0.51 4.01 4.09 3hpjB1 PHE 30 H -0.11 0.25 -0.24 -0.55 8.34 7.69 3hpjB1 PHE 30 HA 0.02 0.31 0.43 -0.75 4.62 4.63 3hpjB1 PHE 30 HB2 -0.46 0.11 -0.04 -0.04 3.15 2.72 3hpjB1 PHE 30 HB3 -0.18 -0.05 -0.31 -0.04 3.06 2.48 3hpjB1 PHE 30 HD2 0.01 0.13 -0.32 -0.04 7.28 7.07 3hpjB1 PHE 30 HE2 -0.00 0.09 -0.24 -0.04 7.38 7.19 3hpjB1 PHE 30 HZ 0.05 -0.02 -0.20 -0.04 7.32 7.11 3hpjB1 HIS 31 H 0.37 0.58 0.30 -0.55 8.41 9.12 3hpjB1 HIS 31 HA 0.43 0.02 0.48 -0.75 4.63 4.82 3hpjB1 HIS 31 HB2 0.09 -0.01 -0.35 -0.04 3.26 2.95 3hpjB1 HIS 31 HB3 0.14 -0.03 -0.12 -0.04 3.20 3.15 3hpjB1 HIS 31 HD2 -0.26 0.10 -0.12 -0.04 6.97 6.64 3hpjB1 HIS 31 HE1 0.08 -0.04 0.02 -0.04 7.75 7.77 3hpjB1 PRO 32 HA -0.03 0.09 0.35 -0.51 4.44 4.34 3hpjB1 PRO 32 HB2 0.03 -0.16 0.15 -0.04 2.28 2.27 3hpjB1 PRO 32 HB3 0.15 0.09 0.15 -0.04 2.02 2.38 3hpjB1 PRO 32 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.01 3hpjB1 PRO 32 HG3 0.04 0.08 0.11 -0.04 2.03 2.22 3hpjB1 PRO 32 HD2 0.08 0.05 0.46 -0.04 3.68 4.22 3hpjB1 PRO 32 HD3 0.17 0.27 0.26 -0.04 3.65 4.31 3hpjB1 SER 33 H -0.17 0.10 0.13 -0.55 8.46 7.97 3hpjB1 SER 33 HA -0.09 0.18 0.16 -0.75 4.49 3.98 3hpjB1 SER 33 HB2 -0.64 0.02 0.05 -0.04 3.95 3.33 3hpjB1 SER 33 HB3 -2.08 0.02 0.04 -0.04 3.93 1.87 3hpjB1 ASP 34 H -0.02 -0.03 -0.10 -0.55 8.40 7.70 3hpjB1 ASP 34 HA -0.02 0.06 0.61 -0.75 4.63 4.52 3hpjB1 ASP 34 HB2 -0.04 -0.03 0.08 -0.04 2.71 2.67 3hpjB1 ASP 34 HB3 -0.04 0.04 -0.04 -0.04 2.70 2.62 3hpjB1 ILE 35 H -0.02 0.27 0.24 -0.55 8.25 8.19 3hpjB1 ILE 35 HA -0.01 0.18 0.73 -0.75 4.18 4.32 3hpjB1 ILE 35 HB -0.17 0.10 -0.39 -0.04 1.89 1.39 3hpjB1 ILE 35 HG12 -0.29 0.00 -0.04 -0.04 1.49 1.12 3hpjB1 ILE 35 HG13 -0.17 0.09 0.13 -0.04 1.21 1.22 3hpjB1 ILE 35 HG23 -0.12 -0.01 -0.12 -0.04 0.93 0.64 3hpjB1 ILE 35 HD13 -1.14 -0.02 -0.11 -0.04 0.88 -0.43 3hpjB1 GLU 36 H -0.10 0.61 0.32 -0.55 8.60 8.89 3hpjB1 GLU 36 HA -0.10 0.20 0.96 -0.75 4.29 4.60 3hpjB1 GLU 36 HB2 -0.08 -0.10 0.10 -0.04 2.09 1.97 3hpjB1 GLU 36 HB3 -0.07 0.03 0.03 -0.04 1.99 1.93 3hpjB1 GLU 36 HG2 -0.05 0.05 -0.11 -0.04 2.34 2.19 3hpjB1 GLU 36 HG3 -0.05 -0.01 -0.16 -0.04 2.34 2.08 3hpjB1 VAL 37 H -0.26 0.29 0.10 -0.55 8.24 7.82 3hpjB1 VAL 37 HA -0.29 0.29 1.02 -0.75 4.13 4.40 3hpjB1 VAL 37 HB -1.75 -0.01 0.03 -0.04 2.12 0.34 3hpjB1 VAL 37 HG13 -0.46 -0.01 -0.17 -0.04 0.97 0.28 3hpjB1 VAL 37 HG23 -0.40 -0.01 -0.27 -0.04 0.95 0.23 3hpjB1 ASP 38 H -0.16 0.65 0.31 -0.55 8.40 8.65 3hpjB1 ASP 38 HA -0.09 0.22 0.94 -0.75 4.63 4.93 3hpjB1 ASP 38 HB2 -0.07 -0.01 0.03 -0.04 2.71 2.62 3hpjB1 ASP 38 HB3 -0.04 0.04 -0.15 -0.04 2.70 2.51 3hpjB1 LEU 39 H -0.03 0.23 0.14 -0.55 8.37 8.16 3hpjB1 LEU 39 HA -0.02 0.28 1.06 -0.75 4.35 4.91 3hpjB1 LEU 39 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.62 3hpjB1 LEU 39 HB3 -0.04 0.02 -0.02 -0.04 1.64 1.56 3hpjB1 LEU 39 HG -0.01 -0.05 -0.22 -0.04 1.64 1.31 3hpjB1 LEU 39 HD13 -0.03 0.01 -0.24 -0.04 0.93 0.63 3hpjB1 LEU 39 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.63 3hpjB1 LEU 40 H 0.02 0.65 0.31 -0.55 8.37 8.81 3hpjB1 LEU 40 HA -0.00 0.31 0.81 -0.75 4.35 4.71 3hpjB1 LEU 40 HB2 0.01 -0.10 -0.11 -0.04 1.64 1.39 3hpjB1 LEU 40 HB3 -0.01 -0.07 -0.38 -0.04 1.64 1.13 3hpjB1 LEU 40 HG -0.01 0.02 -0.44 -0.04 1.64 1.17 3hpjB1 LEU 40 HD13 -0.00 0.01 -0.27 -0.04 0.93 0.63 3hpjB1 LEU 40 HD23 -0.02 0.04 -0.47 -0.04 0.89 0.41 3hpjB1 LYS 41 H -0.03 0.80 0.20 -0.55 8.42 8.84 3hpjB1 LYS 41 HA -0.39 0.25 0.98 -0.75 4.32 4.41 3hpjB1 LYS 41 HB2 0.03 -0.00 -0.01 -0.04 1.87 1.85 3hpjB1 LYS 41 HB3 -0.03 0.04 0.11 -0.04 1.79 1.88 3hpjB1 LYS 41 HG2 -0.16 0.02 -0.33 -0.04 1.46 0.94 3hpjB1 LYS 41 HG3 -0.51 -0.03 -0.03 -0.04 1.46 0.86 3hpjB1 LYS 41 HD2 0.12 0.00 -0.03 -0.04 1.69 1.74 3hpjB1 LYS 41 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 3hpjB1 LYS 41 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 3hpjB1 LYS 41 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 3hpjB1 ASN 42 H -0.25 0.87 0.29 -0.55 8.53 8.90 3hpjB1 ASN 42 HA -0.07 0.02 0.33 -0.75 4.76 4.28 3hpjB1 ASN 42 HB2 -0.06 0.10 0.14 -0.04 2.88 3.02 3hpjB1 ASN 42 HB3 -0.04 0.03 0.21 -0.04 2.79 2.95 3hpjB1 ASN 42 HD21 -0.07 -0.06 -0.01 -0.04 7.03 6.85 3hpjB1 ASN 42 HD22 -0.06 0.07 -0.06 -0.04 7.74 7.65 3hpjB1 GLY 43 H -0.04 0.08 -0.38 -0.55 8.43 7.54 3hpjB1 GLY 43 HA2 -0.01 -0.01 0.13 -0.51 4.01 3.60 3hpjB1 GLY 43 HA3 -0.02 0.13 0.39 -0.51 4.01 4.00 3hpjB1 GLU 44 H -0.03 0.39 -0.49 -0.55 8.60 7.92 3hpjB1 GLU 44 HA -0.01 0.13 0.71 -0.75 4.29 4.36 3hpjB1 GLU 44 HB2 -0.02 0.09 0.04 -0.04 2.09 2.15 3hpjB1 GLU 44 HB3 -0.01 -0.00 -0.01 -0.04 1.99 1.92 3hpjB1 GLU 44 HG2 -0.01 0.00 -0.16 -0.04 2.34 2.13 3hpjB1 GLU 44 HG3 -0.02 0.16 -0.11 -0.04 2.34 2.33 3hpjB1 ARG 45 H -0.01 0.13 0.10 -0.55 8.46 8.13 3hpjB1 ARG 45 HA -0.01 0.11 0.37 -0.75 4.34 4.06 3hpjB1 ARG 45 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 3hpjB1 ARG 45 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.80 3hpjB1 ARG 45 HG2 -0.01 0.16 -0.17 -0.04 1.67 1.62 3hpjB1 ARG 45 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.56 3hpjB1 ARG 45 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 3hpjB1 ARG 45 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3hpjB1 ILE 46 H 0.00 0.75 0.38 -0.55 8.25 8.84 3hpjB1 ILE 46 HA 0.01 0.02 0.72 -0.75 4.18 4.18 3hpjB1 ILE 46 HB 0.01 0.01 0.04 -0.04 1.89 1.90 3hpjB1 ILE 46 HG12 0.04 -0.00 -0.05 -0.04 1.49 1.44 3hpjB1 ILE 46 HG13 0.03 0.07 -0.17 -0.04 1.21 1.10 3hpjB1 ILE 46 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 3hpjB1 ILE 46 HD13 0.11 -0.01 -0.23 -0.04 0.88 0.71 3hpjB1 GLU 47 H 0.01 0.10 0.17 -0.55 8.60 8.33 3hpjB1 GLU 47 HA 0.00 0.13 0.46 -0.75 4.29 4.13 3hpjB1 GLU 47 HB2 0.00 -0.04 0.17 -0.04 2.09 2.18 3hpjB1 GLU 47 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 3hpjB1 GLU 47 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 3hpjB1 GLU 47 HG3 0.00 0.08 -0.03 -0.04 2.34 2.35 3hpjB1 LYS 48 H -0.00 0.02 -0.04 -0.55 8.42 7.85 3hpjB1 LYS 48 HA -0.01 0.14 0.49 -0.75 4.32 4.18 3hpjB1 LYS 48 HB2 -0.01 0.01 0.17 -0.04 1.87 2.00 3hpjB1 LYS 48 HB3 -0.01 0.00 0.10 -0.04 1.79 1.84 3hpjB1 LYS 48 HG2 -0.01 0.01 0.12 -0.04 1.46 1.54 3hpjB1 LYS 48 HG3 -0.01 0.01 0.12 -0.04 1.46 1.54 3hpjB1 LYS 48 HD2 0.00 0.03 0.07 -0.04 1.69 1.75 3hpjB1 LYS 48 HD3 0.00 -0.14 0.12 -0.04 1.68 1.62 3hpjB1 LYS 48 HE2 0.02 0.05 0.05 -0.04 2.99 3.07 3hpjB1 LYS 48 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 3hpjB1 VAL 49 H -0.01 0.43 0.12 -0.55 8.24 8.23 3hpjB1 VAL 49 HA -0.06 0.25 1.13 -0.75 4.13 4.69 3hpjB1 VAL 49 HB 0.06 0.04 0.08 -0.04 2.12 2.25 3hpjB1 VAL 49 HG13 0.12 -0.00 -0.12 -0.04 0.97 0.92 3hpjB1 VAL 49 HG23 0.00 -0.06 -0.30 -0.04 0.95 0.56 3hpjB1 GLU 50 H -0.36 0.56 0.41 -0.55 8.60 8.66 3hpjB1 GLU 50 HA -0.22 0.18 0.97 -0.75 4.29 4.46 3hpjB1 GLU 50 HB2 -1.26 -0.02 0.04 -0.04 2.09 0.81 3hpjB1 GLU 50 HB3 -0.35 0.00 0.16 -0.04 1.99 1.76 3hpjB1 GLU 50 HG2 -0.16 0.01 -0.17 -0.04 2.34 1.98 3hpjB1 GLU 50 HG3 -0.24 0.03 0.02 -0.04 2.34 2.11 3hpjB1 HIS 51 H -0.50 0.21 0.26 -0.55 8.41 7.84 3hpjB1 HIS 51 HA -0.23 0.23 0.70 -0.75 4.63 4.57 3hpjB1 HIS 51 HB2 -0.83 -0.01 0.12 -0.04 3.26 2.51 3hpjB1 HIS 51 HB3 -1.38 0.00 0.02 -0.04 3.20 1.80 3hpjB1 HIS 51 HD2 -0.16 0.04 -0.05 -0.04 6.97 6.75 3hpjB1 HIS 51 HE1 -0.06 -0.06 0.01 -0.04 7.75 7.59 3hpjB1 SER 52 H 0.11 0.40 0.30 -0.55 8.46 8.73 3hpjB1 SER 52 HA 0.07 0.06 0.58 -0.75 4.49 4.45 3hpjB1 SER 52 HB2 0.10 0.03 0.16 -0.04 3.95 4.19 3hpjB1 SER 52 HB3 0.15 0.01 0.17 -0.04 3.93 4.21 3hpjB1 ASP 53 H 0.03 0.07 0.17 -0.55 8.40 8.13 3hpjB1 ASP 53 HA 0.04 0.06 0.58 -0.75 4.63 4.56 3hpjB1 ASP 53 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 3hpjB1 ASP 53 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 3hpjB1 LEU 54 H 0.05 0.07 0.18 -0.55 8.37 8.12 3hpjB1 LEU 54 HA 0.02 0.10 0.52 -0.75 4.35 4.24 3hpjB1 LEU 54 HB2 0.01 0.00 0.17 -0.04 1.64 1.79 3hpjB1 LEU 54 HB3 0.04 -0.05 0.15 -0.04 1.64 1.74 3hpjB1 LEU 54 HG 0.17 0.06 -0.15 -0.04 1.64 1.68 3hpjB1 LEU 54 HD13 -0.12 0.01 0.04 -0.04 0.93 0.82 3hpjB1 LEU 54 HD23 -0.31 -0.02 -0.01 -0.04 0.89 0.51 3hpjB1 SER 55 H -0.20 0.38 0.39 -0.55 8.46 8.49 3hpjB1 SER 55 HA -0.17 0.14 0.69 -0.75 4.49 4.40 3hpjB1 SER 55 HB2 -0.21 0.07 -0.06 -0.04 3.95 3.71 3hpjB1 SER 55 HB3 -0.87 -0.01 0.04 -0.04 3.93 3.05 3hpjB1 PHE 56 H -0.52 0.27 0.19 -0.55 8.34 7.73 3hpjB1 PHE 56 HA -0.14 0.13 0.74 -0.75 4.62 4.60 3hpjB1 PHE 56 HB2 -0.23 -0.02 -0.41 -0.04 3.15 2.45 3hpjB1 PHE 56 HB3 -0.46 0.04 -0.37 -0.04 3.06 2.23 3hpjB1 PHE 56 HD2 0.03 0.10 -0.31 -0.04 7.28 7.06 3hpjB1 PHE 56 HE2 0.11 -0.00 -0.07 -0.04 7.38 7.37 3hpjB1 PHE 56 HZ 0.25 -0.02 -0.04 -0.04 7.32 7.47 3hpjB1 SER 57 H 0.18 0.58 0.09 -0.55 8.46 8.76 3hpjB1 SER 57 HA 0.11 0.15 0.47 -0.75 4.49 4.47 3hpjB1 SER 57 HB2 0.05 -0.05 0.02 -0.04 3.95 3.93 3hpjB1 SER 57 HB3 0.01 -0.10 0.11 -0.04 3.93 3.91 3hpjB1 LYS 58 H -0.06 0.15 0.15 -0.55 8.42 8.10 3hpjB1 LYS 58 HA -0.29 0.12 0.39 -0.75 4.32 3.79 3hpjB1 LYS 58 HB2 -0.12 0.03 0.14 -0.04 1.87 1.88 3hpjB1 LYS 58 HB3 -0.10 -0.03 0.16 -0.04 1.79 1.78 3hpjB1 LYS 58 HG2 -0.13 0.01 -0.09 -0.04 1.46 1.21 3hpjB1 LYS 58 HG3 -0.21 0.03 0.06 -0.04 1.46 1.30 3hpjB1 LYS 58 HD2 -0.09 0.01 0.03 -0.04 1.69 1.59 3hpjB1 LYS 58 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.58 3hpjB1 LYS 58 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 3hpjB1 LYS 58 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 3hpjB1 ASP 59 H -0.11 0.02 -0.22 -0.55 8.40 7.54 3hpjB1 ASP 59 HA -0.22 0.21 0.57 -0.75 4.63 4.43 3hpjB1 ASP 59 HB2 0.00 0.06 0.15 -0.04 2.71 2.88 3hpjB1 ASP 59 HB3 -0.04 -0.00 0.06 -0.04 2.70 2.67 3hpjB1 TRP 60 H -0.31 0.64 -0.48 -0.55 7.97 7.28 3hpjB1 TRP 60 HA -0.25 0.07 0.20 -0.75 4.62 3.89 3hpjB1 TRP 60 HB2 -0.21 0.15 0.15 -0.04 3.23 3.29 3hpjB1 TRP 60 HB3 -0.34 -0.06 0.10 -0.04 3.23 2.89 3hpjB1 TRP 60 HD1 -0.10 0.06 -0.18 -0.04 7.22 6.96 3hpjB1 TRP 60 HE1 -0.05 -0.03 -0.04 -0.04 10.20 10.04 3hpjB1 TRP 60 HE3 -0.75 -0.01 -0.02 -0.04 7.59 6.77 3hpjB1 TRP 60 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.35 3hpjB1 TRP 60 HZ3 0.05 -0.03 -0.03 -0.04 7.13 7.09 3hpjB1 TRP 60 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.15 3hpjB1 SER 61 H 0.01 -0.05 -0.55 -0.55 8.46 7.32 3hpjB1 SER 61 HA -0.02 0.23 0.45 -0.75 4.49 4.40 3hpjB1 SER 61 HB2 0.04 0.14 -0.46 -0.04 3.95 3.64 3hpjB1 SER 61 HB3 0.04 0.04 -0.14 -0.04 3.93 3.84 3hpjB1 PHE 62 H -0.30 0.74 0.27 -0.55 8.34 8.49 3hpjB1 PHE 62 HA -0.13 0.18 0.59 -0.75 4.62 4.51 3hpjB1 PHE 62 HB2 -1.48 0.04 0.03 -0.04 3.15 1.70 3hpjB1 PHE 62 HB3 -0.54 0.00 0.10 -0.04 3.06 2.58 3hpjB1 PHE 62 HD2 -0.24 0.17 -0.07 -0.04 7.28 7.10 3hpjB1 PHE 62 HE2 -0.51 -0.07 -0.04 -0.04 7.38 6.72 3hpjB1 PHE 62 HZ -0.19 -0.04 -0.01 -0.04 7.32 7.05 3hpjB1 TYR 63 H -0.17 0.60 0.34 -0.55 8.29 8.50 3hpjB1 TYR 63 HA 0.10 0.24 0.60 -0.75 4.56 4.74 3hpjB1 TYR 63 HB2 -0.03 0.07 0.07 -0.04 3.06 3.12 3hpjB1 TYR 63 HB3 0.00 -0.08 0.09 -0.04 2.98 2.95 3hpjB1 TYR 63 HD2 0.18 -0.00 -0.29 -0.04 7.15 6.99 3hpjB1 TYR 63 HE2 0.05 0.04 -0.26 -0.04 6.85 6.63 3hpjB1 LEU 64 H 0.30 0.73 0.35 -0.55 8.37 9.21 3hpjB1 LEU 64 HA 0.26 0.13 0.76 -0.75 4.35 4.75 3hpjB1 LEU 64 HB2 0.39 -0.02 0.00 -0.04 1.64 1.97 3hpjB1 LEU 64 HB3 0.20 0.02 -0.09 -0.04 1.64 1.74 3hpjB1 LEU 64 HG 0.30 -0.05 -0.40 -0.04 1.64 1.44 3hpjB1 LEU 64 HD13 0.19 0.01 -0.07 -0.04 0.93 1.01 3hpjB1 LEU 64 HD23 0.10 0.02 -0.09 -0.04 0.89 0.87 3hpjB1 LEU 65 H 0.27 0.13 0.17 -0.55 8.37 8.39 3hpjB1 LEU 65 HA 0.44 0.24 1.02 -0.75 4.35 5.30 3hpjB1 LEU 65 HB2 0.31 0.01 -0.02 -0.04 1.64 1.91 3hpjB1 LEU 65 HB3 0.21 -0.08 0.14 -0.04 1.64 1.87 3hpjB1 LEU 65 HG 0.22 0.04 -0.34 -0.04 1.64 1.52 3hpjB1 LEU 65 HD13 0.15 0.02 -0.12 -0.04 0.93 0.94 3hpjB1 LEU 65 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 3hpjB1 TYR 66 H 0.43 0.81 0.35 -0.55 8.29 9.33 3hpjB1 TYR 66 HA 0.15 0.28 1.19 -0.75 4.56 5.42 3hpjB1 TYR 66 HB2 0.04 -0.03 0.13 -0.04 3.06 3.15 3hpjB1 TYR 66 HB3 0.01 0.01 0.02 -0.04 2.98 2.97 3hpjB1 TYR 66 HD2 0.04 0.02 -0.13 -0.04 7.15 7.04 3hpjB1 TYR 66 HE2 -0.09 0.00 -0.06 -0.04 6.85 6.65 3hpjB1 TYR 67 H -0.12 0.68 0.34 -0.55 8.29 8.64 3hpjB1 TYR 67 HA 0.00 0.36 0.99 -0.75 4.56 5.15 3hpjB1 TYR 67 HB2 0.12 -0.04 -0.08 -0.04 3.06 3.03 3hpjB1 TYR 67 HB3 -0.00 0.03 -0.34 -0.04 2.98 2.62 3hpjB1 TYR 67 HD2 0.14 -0.00 -0.36 -0.04 7.15 6.89 3hpjB1 TYR 67 HE2 0.01 -0.01 -0.21 -0.04 6.85 6.60 3hpjB1 THR 68 H 0.14 0.48 0.32 -0.55 8.28 8.67 3hpjB1 THR 68 HA 0.06 0.09 0.74 -0.75 4.39 4.53 3hpjB1 THR 68 HB -0.03 -0.01 -0.23 -0.04 4.32 4.00 3hpjB1 THR 68 HG23 -0.12 0.01 -0.14 -0.04 1.22 0.93 3hpjB1 GLU 69 H -0.14 0.14 0.21 -0.55 8.60 8.27 3hpjB1 GLU 69 HA -0.78 0.20 0.90 -0.75 4.29 3.85 3hpjB1 GLU 69 HB2 -0.20 -0.03 0.13 -0.04 2.09 1.95 3hpjB1 GLU 69 HB3 -0.37 0.04 0.14 -0.04 1.99 1.76 3hpjB1 GLU 69 HG2 -1.28 0.03 0.07 -0.04 2.34 1.13 3hpjB1 GLU 69 HG3 -0.25 -0.03 0.13 -0.04 2.34 2.14 3hpjB1 PHE 70 H 0.00 0.61 0.30 -0.55 8.34 8.71 3hpjB1 PHE 70 HA -0.14 0.08 0.30 -0.75 4.62 4.12 3hpjB1 PHE 70 HB2 -0.23 -0.02 0.01 -0.04 3.15 2.87 3hpjB1 PHE 70 HB3 -0.27 0.10 -0.23 -0.04 3.06 2.61 3hpjB1 PHE 70 HD2 -0.82 -0.00 -0.30 -0.04 7.28 6.11 3hpjB1 PHE 70 HE2 -0.80 0.01 -0.29 -0.04 7.38 6.26 3hpjB1 PHE 70 HZ -1.12 -0.01 -0.14 -0.04 7.32 6.01 3hpjB1 THR 71 H -0.07 0.21 0.03 -0.55 8.28 7.89 3hpjB1 THR 71 HA -0.40 0.37 0.75 -0.75 4.39 4.35 3hpjB1 THR 71 HB -0.07 -0.05 0.07 -0.04 4.32 4.23 3hpjB1 THR 71 HG23 -0.08 0.04 -0.30 -0.04 1.22 0.83 3hpjB1 PRO 72 HA 0.05 0.06 0.42 -0.51 4.44 4.46 3hpjB1 PRO 72 HB2 0.16 0.01 -0.14 -0.04 2.28 2.26 3hpjB1 PRO 72 HB3 0.18 0.03 0.00 -0.04 2.02 2.19 3hpjB1 PRO 72 HG2 -0.14 0.09 -0.02 -0.04 2.03 1.91 3hpjB1 PRO 72 HG3 -0.32 0.01 -0.02 -0.04 2.03 1.66 3hpjB1 PRO 72 HD2 -0.49 0.54 0.22 -0.04 3.68 3.91 3hpjB1 PRO 72 HD3 -1.78 0.08 -0.20 -0.04 3.65 1.71 3hpjB1 THR 73 H 0.25 0.31 0.21 -0.55 8.28 8.50 3hpjB1 THR 73 HA 0.06 0.11 0.65 -0.75 4.39 4.46 3hpjB1 THR 73 HB 0.06 -0.06 0.18 -0.04 4.32 4.47 3hpjB1 THR 73 HG23 0.06 0.07 -0.11 -0.04 1.22 1.19 3hpjB1 GLU 74 H 0.05 0.16 0.14 -0.55 8.60 8.41 3hpjB1 GLU 74 HA 0.06 0.12 0.52 -0.75 4.29 4.23 3hpjB1 GLU 74 HB2 0.03 0.00 0.13 -0.04 2.09 2.21 3hpjB1 GLU 74 HB3 0.03 -0.02 0.11 -0.04 1.99 2.08 3hpjB1 GLU 74 HG2 0.02 0.03 -0.11 -0.04 2.34 2.24 3hpjB1 GLU 74 HG3 0.02 0.02 0.11 -0.04 2.34 2.45 3hpjB1 LYS 75 H 0.06 -0.05 -0.14 -0.55 8.42 7.74 3hpjB1 LYS 75 HA 0.04 0.15 0.33 -0.75 4.32 4.09 3hpjB1 LYS 75 HB2 0.03 0.04 -0.01 -0.04 1.87 1.89 3hpjB1 LYS 75 HB3 0.03 0.00 0.04 -0.04 1.79 1.82 3hpjB1 LYS 75 HG2 0.06 -0.19 0.09 -0.04 1.46 1.37 3hpjB1 LYS 75 HG3 0.04 0.05 -0.04 -0.04 1.46 1.46 3hpjB1 LYS 75 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 3hpjB1 LYS 75 HD3 0.02 0.05 0.02 -0.04 1.68 1.72 3hpjB1 LYS 75 HE2 0.03 0.03 0.05 -0.04 2.99 3.06 3hpjB1 LYS 75 HE3 0.05 -0.19 0.10 -0.04 2.99 2.90 3hpjB1 ASP 76 H 0.12 -0.06 -0.13 -0.55 8.40 7.79 3hpjB1 ASP 76 HA -0.00 0.03 0.21 -0.75 4.63 4.11 3hpjB1 ASP 76 HB2 0.26 -0.07 0.09 -0.04 2.71 2.95 3hpjB1 ASP 76 HB3 -0.13 0.04 -0.03 -0.04 2.70 2.54 3hpjB1 GLU 77 H -0.10 0.09 0.25 -0.55 8.60 8.29 3hpjB1 GLU 77 HA 0.18 0.27 1.10 -0.75 4.29 5.08 3hpjB1 GLU 77 HB2 -0.02 -0.14 0.10 -0.04 2.09 1.99 3hpjB1 GLU 77 HB3 0.06 0.07 0.06 -0.04 1.99 2.14 3hpjB1 GLU 77 HG2 0.05 0.18 -0.20 -0.04 2.34 2.33 3hpjB1 GLU 77 HG3 0.01 -0.02 0.06 -0.04 2.34 2.34 3hpjB1 TYR 78 H 0.41 0.28 0.24 -0.55 8.29 8.67 3hpjB1 TYR 78 HA 0.07 0.41 1.05 -0.75 4.56 5.34 3hpjB1 TYR 78 HB2 0.34 -0.03 0.04 -0.04 3.06 3.37 3hpjB1 TYR 78 HB3 -0.09 0.05 0.04 -0.04 2.98 2.93 3hpjB1 TYR 78 HD2 0.20 0.10 -0.13 -0.04 7.15 7.27 3hpjB1 TYR 78 HE2 0.16 -0.01 -0.12 -0.04 6.85 6.84 3hpjB1 ALA 79 H 0.13 0.49 0.35 -0.55 8.40 8.83 3hpjB1 ALA 79 HA 0.15 0.14 0.75 -0.75 4.34 4.62 3hpjB1 ALA 79 HB3 0.06 0.01 -0.18 -0.04 1.41 1.26 3hpjB1 CYS 80 H 0.06 0.67 0.32 -0.55 8.50 8.99 3hpjB1 CYS 80 HA -0.02 0.28 1.01 -0.75 4.58 5.09 3hpjB1 CYS 80 HB2 0.01 -0.02 -0.05 -0.04 2.97 2.87 3hpjB1 CYS 80 HB3 0.03 -0.02 0.07 -0.04 2.97 3.02 3hpjB1 ARG 81 H -0.06 0.70 0.28 -0.55 8.46 8.83 3hpjB1 ARG 81 HA -0.03 0.30 1.06 -0.75 4.34 4.92 3hpjB1 ARG 81 HB2 -0.02 -0.04 -0.14 -0.04 1.90 1.66 3hpjB1 ARG 81 HB3 -0.05 -0.05 0.05 -0.04 1.80 1.71 3hpjB1 ARG 81 HG2 -0.05 -0.00 -0.43 -0.04 1.67 1.15 3hpjB1 ARG 81 HG3 -0.03 0.04 -0.25 -0.04 1.67 1.40 3hpjB1 ARG 81 HD2 -0.02 0.01 -0.16 -0.04 3.22 3.00 3hpjB1 ARG 81 HD3 -0.02 -0.00 -0.16 -0.04 3.22 3.00 3hpjB1 VAL 82 H -0.05 0.68 0.29 -0.55 8.24 8.61 3hpjB1 VAL 82 HA -0.14 0.33 1.08 -0.75 4.13 4.64 3hpjB1 VAL 82 HB -0.07 -0.01 0.11 -0.04 2.12 2.11 3hpjB1 VAL 82 HG13 -0.17 -0.00 -0.18 -0.04 0.97 0.59 3hpjB1 VAL 82 HG23 -0.11 -0.01 -0.21 -0.04 0.95 0.57 3hpjB1 ASN 83 H -0.10 0.62 0.38 -0.55 8.53 8.89 3hpjB1 ASN 83 HA -0.02 0.22 0.91 -0.75 4.76 5.11 3hpjB1 ASN 83 HB2 -0.04 -0.03 -0.09 -0.04 2.88 2.69 3hpjB1 ASN 83 HB3 -0.04 -0.05 0.01 -0.04 2.79 2.67 3hpjB1 ASN 83 HD21 -0.02 0.07 -0.10 -0.04 7.03 6.93 3hpjB1 ASN 83 HD22 -0.03 -0.05 -0.09 -0.04 7.74 7.53 3hpjB1 HIS 84 H 0.03 0.42 0.17 -0.55 8.41 8.49 3hpjB1 HIS 84 HA -0.06 0.18 0.63 -0.75 4.63 4.62 3hpjB1 HIS 84 HB2 -0.14 0.08 -0.29 -0.04 3.26 2.88 3hpjB1 HIS 84 HB3 -0.05 -0.06 -0.09 -0.04 3.20 2.95 3hpjB1 HIS 84 HD2 -0.09 0.23 0.10 -0.04 6.97 7.17 3hpjB1 HIS 84 HE1 0.16 0.24 -0.04 -0.04 7.75 8.07 3hpjB1 VAL 85 H -0.73 0.25 0.12 -0.55 8.24 7.33 3hpjB1 VAL 85 HA -0.10 0.12 0.42 -0.75 4.13 3.81 3hpjB1 VAL 85 HB -0.23 -0.03 0.12 -0.04 2.12 1.95 3hpjB1 VAL 85 HG13 -0.27 0.02 -0.01 -0.04 0.97 0.67 3hpjB1 VAL 85 HG23 -0.06 0.01 0.05 -0.04 0.95 0.90 3hpjB1 THR 86 H 0.20 0.04 -0.34 -0.55 8.28 7.62 3hpjB1 THR 86 HA 0.07 0.15 0.48 -0.75 4.39 4.33 3hpjB1 THR 86 HB 0.12 -0.02 -0.01 -0.04 4.32 4.37 3hpjB1 THR 86 HG23 0.21 -0.01 -0.31 -0.04 1.22 1.07 3hpjB1 LEU 87 H 0.06 0.42 -0.40 -0.55 8.37 7.90 3hpjB1 LEU 87 HA 0.03 0.09 0.82 -0.75 4.35 4.54 3hpjB1 LEU 87 HB2 0.03 -0.06 0.05 -0.04 1.64 1.62 3hpjB1 LEU 87 HB3 0.02 0.21 -0.00 -0.04 1.64 1.83 3hpjB1 LEU 87 HG 0.08 -0.13 -0.19 -0.04 1.64 1.35 3hpjB1 LEU 87 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 3hpjB1 LEU 87 HD23 0.02 0.04 -0.04 -0.04 0.89 0.87 3hpjB1 SER 88 H 0.01 0.13 0.13 -0.55 8.46 8.19 3hpjB1 SER 88 HA 0.00 0.14 0.42 -0.75 4.49 4.30 3hpjB1 SER 88 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 3hpjB1 SER 88 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 3hpjB1 GLN 89 H 0.00 0.17 -0.13 -0.55 8.47 7.96 3hpjB1 GLN 89 HA -0.01 0.13 0.40 -0.75 4.36 4.12 3hpjB1 GLN 89 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 3hpjB1 GLN 89 HB3 -0.00 0.05 -0.17 -0.04 2.02 1.86 3hpjB1 GLN 89 HG2 0.00 -0.12 -0.08 -0.04 2.40 2.16 3hpjB1 GLN 89 HG3 -0.00 0.20 -0.22 -0.04 2.39 2.34 3hpjB1 GLN 89 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.86 3hpjB1 GLN 89 HE22 0.00 0.06 -0.03 -0.04 7.69 7.68 3hpjB1 PRO 90 HA -0.02 0.22 0.49 -0.51 4.44 4.62 3hpjB1 PRO 90 HB2 -0.02 -0.02 -0.07 -0.04 2.28 2.13 3hpjB1 PRO 90 HB3 -0.03 0.01 -0.14 -0.04 2.02 1.82 3hpjB1 PRO 90 HG2 -0.02 0.02 -0.00 -0.04 2.03 1.99 3hpjB1 PRO 90 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.98 3hpjB1 PRO 90 HD2 -0.01 0.09 0.15 -0.04 3.68 3.86 3hpjB1 PRO 90 HD3 -0.01 0.15 0.11 -0.04 3.65 3.86 3hpjB1 LYS 91 H -0.02 0.57 0.36 -0.55 8.42 8.78 3hpjB1 LYS 91 HA -0.00 0.10 0.75 -0.75 4.32 4.41 3hpjB1 LYS 91 HB2 -0.00 0.05 0.09 -0.04 1.87 1.97 3hpjB1 LYS 91 HB3 -0.02 -0.01 0.21 -0.04 1.79 1.94 3hpjB1 LYS 91 HG2 0.00 0.00 -0.05 -0.04 1.46 1.37 3hpjB1 LYS 91 HG3 0.01 -0.01 -0.31 -0.04 1.46 1.11 3hpjB1 LYS 91 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 3hpjB1 LYS 91 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 3hpjB1 LYS 91 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 3hpjB1 LYS 91 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.89 3hpjB1 ILE 92 H 0.00 0.21 0.13 -0.55 8.25 8.05 3hpjB1 ILE 92 HA 0.00 0.28 1.00 -0.75 4.18 4.72 3hpjB1 ILE 92 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 3hpjB1 ILE 92 HG12 -0.00 -0.01 -0.14 -0.04 1.49 1.29 3hpjB1 ILE 92 HG13 -0.00 -0.01 -0.32 -0.04 1.21 0.84 3hpjB1 ILE 92 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.65 3hpjB1 ILE 92 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 3hpjB1 VAL 93 H 0.03 0.65 0.27 -0.55 8.24 8.64 3hpjB1 VAL 93 HA 0.05 0.17 0.90 -0.75 4.13 4.50 3hpjB1 VAL 93 HB 0.07 -0.08 0.06 -0.04 2.12 2.13 3hpjB1 VAL 93 HG13 0.08 0.05 -0.04 -0.04 0.97 1.02 3hpjB1 VAL 93 HG23 0.03 0.02 -0.14 -0.04 0.95 0.82 3hpjB1 LYS 94 H 0.06 0.16 0.08 -0.55 8.42 8.17 3hpjB1 LYS 94 HA 0.13 0.07 0.73 -0.75 4.32 4.49 3hpjB1 LYS 94 HB2 0.06 -0.03 0.06 -0.04 1.87 1.91 3hpjB1 LYS 94 HB3 0.09 0.12 0.04 -0.04 1.79 2.00 3hpjB1 LYS 94 HG2 0.06 0.00 -0.03 -0.04 1.46 1.45 3hpjB1 LYS 94 HG3 0.05 -0.04 -0.05 -0.04 1.46 1.38 3hpjB1 LYS 94 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 3hpjB1 LYS 94 HD3 0.03 0.02 -0.00 -0.04 1.68 1.68 3hpjB1 LYS 94 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 3hpjB1 LYS 94 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 3hpjB1 TRP 95 H 0.35 0.62 0.24 -0.55 7.97 8.63 3hpjB1 TRP 95 HA 0.08 0.12 0.52 -0.75 4.62 4.58 3hpjB1 TRP 95 HB2 0.06 -0.02 -0.14 -0.04 3.23 3.10 3hpjB1 TRP 95 HB3 0.15 -0.03 0.07 -0.04 3.23 3.37 3hpjB1 TRP 95 HD1 0.10 0.23 -0.25 -0.04 7.22 7.25 3hpjB1 TRP 95 HE1 0.14 -0.08 0.00 -0.04 10.20 10.22 3hpjB1 TRP 95 HE3 0.32 -0.03 -0.04 -0.04 7.59 7.79 3hpjB1 TRP 95 HZ2 0.19 0.02 0.01 -0.04 7.44 7.61 3hpjB1 TRP 95 HZ3 0.32 0.04 -0.05 -0.04 7.13 7.41 3hpjB1 TRP 95 HH2 0.14 -0.02 -0.05 -0.04 7.19 7.22 3hpjB1 ASP 96 H -0.07 0.31 0.20 -0.55 8.40 8.28 3hpjB1 ASP 96 HA -0.38 0.15 0.75 -0.75 4.63 4.40 3hpjB1 ASP 96 HB2 -0.07 0.12 -0.04 -0.04 2.71 2.67 3hpjB1 ASP 96 HB3 -0.07 0.01 0.13 -0.04 2.70 2.73 3hpjB1 ARG 97 H -0.66 0.23 0.09 -0.55 8.46 7.56 3hpjB1 ARG 97 HA -0.46 0.10 0.41 -0.75 4.34 3.63 3hpjB1 ARG 97 HB2 -0.08 0.00 0.16 -0.04 1.90 1.94 3hpjB1 ARG 97 HB3 -0.81 0.03 0.09 -0.04 1.80 1.07 3hpjB1 ARG 97 HG2 -0.27 -0.02 0.08 -0.04 1.67 1.42 3hpjB1 ARG 97 HG3 -0.12 0.02 -0.10 -0.04 1.67 1.43 3hpjB1 ARG 97 HD2 -0.06 0.02 -0.02 -0.04 3.22 3.12 3hpjB1 ARG 97 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17 3hpjB1 ASP 98 H -0.15 0.06 -0.28 -0.55 8.40 7.48 3hpjB1 ASP 98 HA -0.00 0.31 1.12 -0.75 4.63 5.30 3hpjB1 ASP 98 HB2 -0.04 -0.03 0.03 -0.04 2.71 2.64 3hpjB1 ASP 98 HB3 -0.04 0.00 0.12 -0.04 2.70 2.74 3hpjB1 MET 99 H -0.01 0.40 -0.38 -0.55 8.47 7.93 3hpjB1 MET 99 HA 0.02 0.19 0.55 -0.75 4.52 4.53 3hpjB1 MET 99 HB2 0.02 0.01 0.09 -0.04 2.15 2.24 3hpjB1 MET 99 HB3 0.05 0.03 0.11 -0.04 2.03 2.17 3hpjB1 MET 99 HG2 0.01 0.06 0.03 -0.04 2.63 2.69 3hpjB1 MET 99 HG3 -0.02 -0.11 -0.49 -0.04 2.56 1.90 3hpjB1 MET 99 HE3 0.02 0.01 0.04 -0.04 2.10 2.13