============================================================================= 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 30.677 46.264 12.399 -99.200 -91.000 HIS 14 0.900 37.274 43.908 3.460 -99.200 -91.000 PHE 23 1.000 32.141 49.994 1.476 -99.200 -91.000 TYR 27 0.840 23.837 44.822 13.271 -99.200 -91.000 PHE 31 1.000 16.568 50.044 15.905 -99.200 -91.000 HIS 32 0.900 9.241 47.600 18.317 -99.200 -91.000 HIS 52 0.900 18.870 53.656 5.858 -99.200 -91.000 PHE 57 1.000 9.998 42.219 11.447 -99.200 -91.000 TRP 61 1.040 7.404 40.170 17.274 -99.200 -91.000 TRP6 61 1.020 6.547 39.693 15.100 -99.200 -91.000 PHE 63 1.000 11.304 47.544 13.863 -99.200 -91.000 TYR 64 0.840 18.318 42.795 11.245 -99.200 -91.000 TYR 67 0.840 21.780 54.204 9.586 -99.200 -91.000 TYR 68 0.840 26.115 50.451 3.373 -99.200 -91.000 PHE 71 1.000 37.036 53.595 7.583 -99.200 -91.000 TYR 79 0.840 37.018 57.734 10.132 -99.200 -91.000 HIS 85 0.900 14.904 53.776 20.055 -99.200 -91.000 TRP 96 1.040 36.673 51.743 13.703 -99.200 -91.000 TRP6 96 1.020 38.551 52.444 12.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpjE1 MET 0 HA -0.01 -0.09 0.16 -0.75 4.52 3.82 3hpjE1 MET 0 HB2 -0.01 -0.07 0.06 -0.04 2.15 2.09 3hpjE1 MET 0 HB3 -0.00 -0.03 0.04 -0.04 2.03 1.99 3hpjE1 MET 0 HG2 0.01 -0.04 -0.05 -0.04 2.63 2.51 3hpjE1 MET 0 HG3 0.03 0.15 -0.46 -0.04 2.56 2.24 3hpjE1 MET 0 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05 3hpjE1 ILE 1 H -0.03 0.03 0.05 -0.55 8.25 7.75 3hpjE1 ILE 1 HA 0.00 0.02 0.38 -0.75 4.18 3.82 3hpjE1 ILE 1 HB -0.12 -0.04 0.12 -0.04 1.89 1.80 3hpjE1 ILE 1 HG12 -0.03 0.03 0.02 -0.04 1.49 1.46 3hpjE1 ILE 1 HG13 -0.05 -0.03 0.03 -0.04 1.21 1.13 3hpjE1 ILE 1 HG23 -0.13 -0.00 -0.20 -0.04 0.93 0.55 3hpjE1 ILE 1 HD13 -0.09 0.00 -0.00 -0.04 0.88 0.75 3hpjE1 GLN 2 H 0.05 0.20 0.19 -0.55 8.47 8.36 3hpjE1 GLN 2 HA 0.20 0.28 0.61 -0.75 4.36 4.69 3hpjE1 GLN 2 HB2 0.08 -0.04 0.13 -0.04 2.15 2.28 3hpjE1 GLN 2 HB3 0.14 -0.05 0.00 -0.04 2.02 2.07 3hpjE1 GLN 2 HG2 0.09 0.01 0.05 -0.04 2.40 2.50 3hpjE1 GLN 2 HG3 0.06 0.20 -0.41 -0.04 2.39 2.20 3hpjE1 GLN 2 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.86 3hpjE1 GLN 2 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 3hpjE1 ARG 3 H 0.28 0.42 0.28 -0.55 8.46 8.89 3hpjE1 ARG 3 HA 0.11 0.16 1.03 -0.75 4.34 4.89 3hpjE1 ARG 3 HB2 0.17 -0.09 0.08 -0.04 1.90 2.02 3hpjE1 ARG 3 HB3 0.10 0.13 0.13 -0.04 1.80 2.13 3hpjE1 ARG 3 HG2 0.07 0.04 -0.16 -0.04 1.67 1.59 3hpjE1 ARG 3 HG3 0.11 -0.09 -0.28 -0.04 1.67 1.37 3hpjE1 ARG 3 HD2 0.09 -0.01 -0.15 -0.04 3.22 3.11 3hpjE1 ARG 3 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 3hpjE1 THR 4 H 0.08 0.12 0.14 -0.55 8.28 8.08 3hpjE1 THR 4 HA 0.04 0.04 0.39 -0.75 4.39 4.10 3hpjE1 THR 4 HB 0.04 -0.01 -0.02 -0.04 4.32 4.29 3hpjE1 THR 4 HG23 0.03 0.03 -0.08 -0.04 1.22 1.16 3hpjE1 PRO 5 HA 0.13 0.22 0.45 -0.51 4.44 4.72 3hpjE1 PRO 5 HB2 -0.13 0.08 -0.07 -0.04 2.28 2.12 3hpjE1 PRO 5 HB3 -0.35 -0.03 0.01 -0.04 2.02 1.61 3hpjE1 PRO 5 HG2 -0.12 0.01 -0.02 -0.04 2.03 1.86 3hpjE1 PRO 5 HG3 -0.33 0.02 -0.05 -0.04 2.03 1.62 3hpjE1 PRO 5 HD2 -0.08 0.03 0.12 -0.04 3.68 3.71 3hpjE1 PRO 5 HD3 -0.60 0.13 0.15 -0.04 3.65 3.29 3hpjE1 LYS 6 H 0.07 0.57 0.34 -0.55 8.42 8.84 3hpjE1 LYS 6 HA 0.03 0.10 0.69 -0.75 4.32 4.39 3hpjE1 LYS 6 HB2 0.04 -0.07 0.07 -0.04 1.87 1.87 3hpjE1 LYS 6 HB3 0.05 -0.00 0.01 -0.04 1.79 1.80 3hpjE1 LYS 6 HG2 0.04 0.01 0.04 -0.04 1.46 1.51 3hpjE1 LYS 6 HG3 0.05 0.10 0.03 -0.04 1.46 1.60 3hpjE1 LYS 6 HD2 0.05 -0.05 -0.07 -0.04 1.69 1.57 3hpjE1 LYS 6 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.64 3hpjE1 LYS 6 HE2 0.03 0.00 -0.01 -0.04 2.99 2.98 3hpjE1 LYS 6 HE3 0.04 0.04 -0.01 -0.04 2.99 3.01 3hpjE1 ILE 7 H 0.05 0.25 0.09 -0.55 8.25 8.09 3hpjE1 ILE 7 HA 0.05 0.29 0.95 -0.75 4.18 4.72 3hpjE1 ILE 7 HB 0.04 -0.03 0.02 -0.04 1.89 1.87 3hpjE1 ILE 7 HG12 -0.04 0.00 -0.20 -0.04 1.49 1.21 3hpjE1 ILE 7 HG13 -0.01 -0.02 -0.71 -0.04 1.21 0.43 3hpjE1 ILE 7 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 3hpjE1 ILE 7 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.71 3hpjE1 GLN 8 H 0.21 0.65 0.27 -0.55 8.47 9.05 3hpjE1 GLN 8 HA 0.17 0.17 0.75 -0.75 4.36 4.70 3hpjE1 GLN 8 HB2 0.37 -0.06 0.09 -0.04 2.15 2.50 3hpjE1 GLN 8 HB3 0.19 0.05 -0.02 -0.04 2.02 2.21 3hpjE1 GLN 8 HG2 0.10 0.09 -0.03 -0.04 2.40 2.52 3hpjE1 GLN 8 HG3 0.16 -0.05 -0.27 -0.04 2.39 2.19 3hpjE1 GLN 8 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 3hpjE1 GLN 8 HE22 0.17 -0.03 -0.12 -0.04 7.69 7.68 3hpjE1 VAL 9 H 0.26 0.26 0.13 -0.55 8.24 8.34 3hpjE1 VAL 9 HA 0.15 0.35 1.09 -0.75 4.13 4.96 3hpjE1 VAL 9 HB 0.31 -0.05 -0.05 -0.04 2.12 2.30 3hpjE1 VAL 9 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 3hpjE1 VAL 9 HG23 0.13 0.04 -0.12 -0.04 0.95 0.96 3hpjE1 TYR 10 H -0.14 0.56 0.33 -0.55 8.29 8.49 3hpjE1 TYR 10 HA 0.56 0.04 0.74 -0.75 4.56 5.15 3hpjE1 TYR 10 HB2 0.19 0.06 0.02 -0.04 3.06 3.29 3hpjE1 TYR 10 HB3 0.19 0.14 -0.31 -0.04 2.98 2.96 3hpjE1 TYR 10 HD2 0.09 0.07 -0.50 -0.04 7.15 6.77 3hpjE1 TYR 10 HE2 0.06 -0.01 -0.15 -0.04 6.85 6.72 3hpjE1 SER 11 H 0.54 0.15 0.16 -0.55 8.46 8.75 3hpjE1 SER 11 HA -0.05 0.26 1.11 -0.75 4.49 5.06 3hpjE1 SER 11 HB2 0.29 -0.02 0.15 -0.04 3.95 4.33 3hpjE1 SER 11 HB3 0.25 -0.10 0.04 -0.04 3.93 4.08 3hpjE1 ARG 12 H 0.10 0.51 0.34 -0.55 8.46 8.86 3hpjE1 ARG 12 HA -0.01 0.07 0.48 -0.75 4.34 4.12 3hpjE1 ARG 12 HB2 -0.09 -0.00 0.09 -0.04 1.90 1.87 3hpjE1 ARG 12 HB3 0.07 -0.15 0.21 -0.04 1.80 1.89 3hpjE1 ARG 12 HG2 -0.92 0.04 -0.27 -0.04 1.67 0.48 3hpjE1 ARG 12 HG3 -0.29 0.01 0.01 -0.04 1.67 1.36 3hpjE1 ARG 12 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.10 3hpjE1 ARG 12 HD3 -0.21 0.01 -0.05 -0.04 3.22 2.93 3hpjE1 HIS 13 H 0.17 0.06 -0.01 -0.55 8.41 8.08 3hpjE1 HIS 13 HA 0.08 0.19 0.74 -0.75 4.63 4.89 3hpjE1 HIS 13 HB2 0.08 -0.01 -0.01 -0.04 3.26 3.28 3hpjE1 HIS 13 HB3 0.06 0.09 0.03 -0.04 3.20 3.34 3hpjE1 HIS 13 HD2 0.13 -0.10 0.03 -0.04 6.97 6.98 3hpjE1 HIS 13 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 3hpjE1 PRO 14 HA 0.16 0.02 0.45 -0.51 4.44 4.56 3hpjE1 PRO 14 HB2 0.09 0.02 -0.01 -0.04 2.28 2.34 3hpjE1 PRO 14 HB3 0.08 0.04 0.06 -0.04 2.02 2.16 3hpjE1 PRO 14 HG2 0.09 0.03 0.07 -0.04 2.03 2.17 3hpjE1 PRO 14 HG3 0.08 0.05 0.08 -0.04 2.03 2.19 3hpjE1 PRO 14 HD2 0.19 0.08 0.21 -0.04 3.68 4.12 3hpjE1 PRO 14 HD3 0.12 0.17 0.11 -0.04 3.65 4.00 3hpjE1 ALA 15 H 0.23 0.09 0.20 -0.55 8.40 8.37 3hpjE1 ALA 15 HA 0.19 0.09 0.47 -0.75 4.34 4.35 3hpjE1 ALA 15 HB3 0.45 -0.02 0.10 -0.04 1.41 1.90 3hpjE1 GLU 16 H 0.04 0.32 0.16 -0.55 8.60 8.57 3hpjE1 GLU 16 HA 0.05 0.10 0.62 -0.75 4.29 4.31 3hpjE1 GLU 16 HB2 0.01 -0.00 0.02 -0.04 2.09 2.08 3hpjE1 GLU 16 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 3hpjE1 GLU 16 HG2 0.04 0.03 -0.25 -0.04 2.34 2.12 3hpjE1 GLU 16 HG3 0.05 0.17 -0.37 -0.04 2.34 2.15 3hpjE1 ASN 17 H 0.03 0.11 -0.01 -0.55 8.53 8.11 3hpjE1 ASN 17 HA 0.02 0.17 0.25 -0.75 4.76 4.44 3hpjE1 ASN 17 HB2 0.02 0.01 0.07 -0.04 2.88 2.95 3hpjE1 ASN 17 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.73 3hpjE1 ASN 17 HD21 0.04 0.06 -0.10 -0.04 7.03 6.98 3hpjE1 ASN 17 HD22 0.03 0.01 -0.03 -0.04 7.74 7.71 3hpjE1 GLY 18 H -0.03 0.66 0.27 -0.55 8.43 8.78 3hpjE1 GLY 18 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.78 3hpjE1 GLY 18 HA3 -0.01 0.10 0.57 -0.51 4.01 4.15 3hpjE1 LYS 19 H -0.06 0.44 -0.07 -0.55 8.42 8.18 3hpjE1 LYS 19 HA -0.05 0.12 1.04 -0.75 4.32 4.68 3hpjE1 LYS 19 HB2 -0.04 0.10 0.09 -0.04 1.87 1.98 3hpjE1 LYS 19 HB3 -0.05 0.02 -0.03 -0.04 1.79 1.70 3hpjE1 LYS 19 HG2 -0.03 -0.01 -0.10 -0.04 1.46 1.29 3hpjE1 LYS 19 HG3 -0.02 0.04 -0.37 -0.04 1.46 1.07 3hpjE1 LYS 19 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 3hpjE1 LYS 19 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 3hpjE1 LYS 19 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.86 3hpjE1 LYS 19 HE3 -0.00 0.00 -0.09 -0.04 2.99 2.86 3hpjE1 SER 20 H -0.06 0.09 0.18 -0.55 8.46 8.12 3hpjE1 SER 20 HA -0.14 0.08 0.30 -0.75 4.49 3.98 3hpjE1 SER 20 HB2 -0.06 0.02 0.05 -0.04 3.95 3.91 3hpjE1 SER 20 HB3 -0.06 -0.02 0.10 -0.04 3.93 3.91 3hpjE1 ASN 21 H -0.13 0.43 0.44 -0.55 8.53 8.72 3hpjE1 ASN 21 HA 0.22 0.09 0.78 -0.75 4.76 5.09 3hpjE1 ASN 21 HB2 -0.17 0.22 -0.23 -0.04 2.88 2.66 3hpjE1 ASN 21 HB3 -0.22 -0.06 -0.04 -0.04 2.79 2.43 3hpjE1 ASN 21 HD21 0.22 0.34 -0.27 -0.04 7.03 7.28 3hpjE1 ASN 21 HD22 0.04 -0.03 -0.06 -0.04 7.74 7.64 3hpjE1 PHE 22 H 0.39 0.13 0.28 -0.55 8.34 8.59 3hpjE1 PHE 22 HA 0.14 0.27 0.98 -0.75 4.62 5.26 3hpjE1 PHE 22 HB2 0.01 -0.09 0.11 -0.04 3.15 3.14 3hpjE1 PHE 22 HB3 -0.01 0.07 -0.08 -0.04 3.06 3.00 3hpjE1 PHE 22 HD2 0.14 -0.05 -0.26 -0.04 7.28 7.06 3hpjE1 PHE 22 HE2 0.13 0.01 -0.10 -0.04 7.38 7.38 3hpjE1 PHE 22 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 3hpjE1 LEU 23 H -0.28 0.55 0.23 -0.55 8.37 8.33 3hpjE1 LEU 23 HA -0.64 0.15 0.88 -0.75 4.35 3.99 3hpjE1 LEU 23 HB2 -2.52 -0.05 -0.03 -0.04 1.64 -0.99 3hpjE1 LEU 23 HB3 -0.80 0.03 0.09 -0.04 1.64 0.92 3hpjE1 LEU 23 HG -0.50 0.08 -0.33 -0.04 1.64 0.85 3hpjE1 LEU 23 HD13 -1.15 -0.00 -0.12 -0.04 0.93 -0.38 3hpjE1 LEU 23 HD23 -0.61 -0.01 -0.13 -0.04 0.89 0.10 3hpjE1 ASN 24 H -0.45 0.67 0.39 -0.55 8.53 8.59 3hpjE1 ASN 24 HA -0.08 0.28 0.97 -0.75 4.76 5.18 3hpjE1 ASN 24 HB2 -1.24 0.05 0.01 -0.04 2.88 1.67 3hpjE1 ASN 24 HB3 -0.49 -0.02 -0.10 -0.04 2.79 2.14 3hpjE1 ASN 24 HD21 -0.13 -0.04 -0.15 -0.04 7.03 6.66 3hpjE1 ASN 24 HD22 -0.37 0.05 -0.27 -0.04 7.74 7.11 3hpjE1 CYS 25 H 0.07 0.92 0.36 -0.55 8.50 9.30 3hpjE1 CYS 25 HA 0.06 0.30 0.77 -0.75 4.58 4.96 3hpjE1 CYS 25 HB2 -0.01 -0.02 0.02 -0.04 2.97 2.92 3hpjE1 CYS 25 HB3 0.05 -0.06 0.13 -0.04 2.97 3.06 3hpjE1 TYR 26 H 0.38 0.64 0.21 -0.55 8.29 8.98 3hpjE1 TYR 26 HA 0.23 0.16 0.96 -0.75 4.56 5.15 3hpjE1 TYR 26 HB2 0.42 -0.03 0.01 -0.04 3.06 3.42 3hpjE1 TYR 26 HB3 0.31 -0.04 0.14 -0.04 2.98 3.35 3hpjE1 TYR 26 HD2 0.17 -0.01 -0.11 -0.04 7.15 7.16 3hpjE1 TYR 26 HE2 0.15 -0.04 -0.17 -0.04 6.85 6.75 3hpjE1 VAL 27 H 0.09 0.58 0.38 -0.55 8.24 8.74 3hpjE1 VAL 27 HA -0.04 0.44 1.09 -0.75 4.13 4.87 3hpjE1 VAL 27 HB -0.16 0.01 0.03 -0.04 2.12 1.95 3hpjE1 VAL 27 HG13 -0.09 -0.00 -0.14 -0.04 0.97 0.70 3hpjE1 VAL 27 HG23 0.10 -0.02 0.02 -0.04 0.95 1.01 3hpjE1 SER 28 H 0.07 0.53 0.35 -0.55 8.46 8.86 3hpjE1 SER 28 HA 0.15 0.24 1.02 -0.75 4.49 5.15 3hpjE1 SER 28 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.92 3hpjE1 SER 28 HB3 -0.55 0.03 -0.26 -0.04 3.93 3.11 3hpjE1 GLY 29 H 0.06 0.28 0.11 -0.55 8.43 8.33 3hpjE1 GLY 29 HA2 0.05 -0.06 0.27 -0.51 4.01 3.76 3hpjE1 GLY 29 HA3 0.07 0.07 0.37 -0.51 4.01 4.02 3hpjE1 PHE 30 H -0.11 0.20 -0.27 -0.55 8.34 7.60 3hpjE1 PHE 30 HA 0.01 0.26 0.40 -0.75 4.62 4.55 3hpjE1 PHE 30 HB2 -0.50 0.10 -0.01 -0.04 3.15 2.70 3hpjE1 PHE 30 HB3 -0.22 -0.06 -0.26 -0.04 3.06 2.48 3hpjE1 PHE 30 HD2 0.01 0.14 -0.28 -0.04 7.28 7.12 3hpjE1 PHE 30 HE2 -0.01 0.07 -0.26 -0.04 7.38 7.14 3hpjE1 PHE 30 HZ 0.04 -0.02 -0.21 -0.04 7.32 7.09 3hpjE1 HIS 31 H 0.35 0.59 0.28 -0.55 8.41 9.09 3hpjE1 HIS 31 HA 0.42 0.01 0.49 -0.75 4.63 4.80 3hpjE1 HIS 31 HB2 0.12 -0.01 -0.41 -0.04 3.26 2.92 3hpjE1 HIS 31 HB3 0.15 -0.02 -0.15 -0.04 3.20 3.14 3hpjE1 HIS 31 HD2 -0.15 0.04 -0.21 -0.04 6.97 6.62 3hpjE1 HIS 31 HE1 0.09 -0.04 0.02 -0.04 7.75 7.78 3hpjE1 PRO 32 HA -0.05 0.10 0.32 -0.51 4.44 4.30 3hpjE1 PRO 32 HB2 0.03 -0.13 0.18 -0.04 2.28 2.31 3hpjE1 PRO 32 HB3 0.16 0.10 0.16 -0.04 2.02 2.40 3hpjE1 PRO 32 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.02 3hpjE1 PRO 32 HG3 0.03 0.07 0.12 -0.04 2.03 2.20 3hpjE1 PRO 32 HD2 0.09 0.07 0.48 -0.04 3.68 4.28 3hpjE1 PRO 32 HD3 0.17 0.24 0.28 -0.04 3.65 4.31 3hpjE1 SER 33 H -0.23 0.11 0.12 -0.55 8.46 7.92 3hpjE1 SER 33 HA -0.04 0.19 0.39 -0.75 4.49 4.27 3hpjE1 SER 33 HB2 -0.52 0.01 0.01 -0.04 3.95 3.42 3hpjE1 SER 33 HB3 -2.10 0.03 0.04 -0.04 3.93 1.86 3hpjE1 ASP 34 H -0.04 -0.02 -0.11 -0.55 8.40 7.69 3hpjE1 ASP 34 HA -0.03 0.05 0.56 -0.75 4.63 4.46 3hpjE1 ASP 34 HB2 -0.05 -0.04 0.08 -0.04 2.71 2.66 3hpjE1 ASP 34 HB3 -0.05 0.04 -0.06 -0.04 2.70 2.60 3hpjE1 ILE 35 H -0.02 0.25 0.27 -0.55 8.25 8.19 3hpjE1 ILE 35 HA -0.04 0.18 0.73 -0.75 4.18 4.30 3hpjE1 ILE 35 HB -0.18 0.08 -0.37 -0.04 1.89 1.37 3hpjE1 ILE 35 HG12 -0.30 -0.01 -0.06 -0.04 1.49 1.08 3hpjE1 ILE 35 HG13 -0.20 0.10 0.10 -0.04 1.21 1.17 3hpjE1 ILE 35 HG23 -0.15 -0.01 -0.09 -0.04 0.93 0.64 3hpjE1 ILE 35 HD13 -1.14 -0.02 -0.11 -0.04 0.88 -0.44 3hpjE1 GLU 36 H -0.10 0.64 0.28 -0.55 8.60 8.88 3hpjE1 GLU 36 HA -0.11 0.17 0.85 -0.75 4.29 4.45 3hpjE1 GLU 36 HB2 -0.08 -0.10 0.13 -0.04 2.09 2.00 3hpjE1 GLU 36 HB3 -0.08 0.02 -0.00 -0.04 1.99 1.89 3hpjE1 GLU 36 HG2 -0.05 0.03 -0.03 -0.04 2.34 2.25 3hpjE1 GLU 36 HG3 -0.06 -0.03 -0.39 -0.04 2.34 1.82 3hpjE1 VAL 37 H -0.27 0.28 0.09 -0.55 8.24 7.80 3hpjE1 VAL 37 HA -0.29 0.33 1.08 -0.75 4.13 4.50 3hpjE1 VAL 37 HB -1.69 -0.02 0.04 -0.04 2.12 0.40 3hpjE1 VAL 37 HG13 -0.54 -0.01 -0.17 -0.04 0.97 0.21 3hpjE1 VAL 37 HG23 -0.39 -0.01 -0.25 -0.04 0.95 0.25 3hpjE1 ASP 38 H -0.16 0.72 0.33 -0.55 8.40 8.75 3hpjE1 ASP 38 HA -0.09 0.21 0.88 -0.75 4.63 4.87 3hpjE1 ASP 38 HB2 -0.06 -0.05 0.00 -0.04 2.71 2.56 3hpjE1 ASP 38 HB3 -0.04 0.04 0.00 -0.04 2.70 2.66 3hpjE1 LEU 39 H -0.03 0.22 0.15 -0.55 8.37 8.16 3hpjE1 LEU 39 HA -0.03 0.27 1.11 -0.75 4.35 4.94 3hpjE1 LEU 39 HB2 -0.03 -0.04 0.02 -0.04 1.64 1.54 3hpjE1 LEU 39 HB3 -0.06 0.03 -0.01 -0.04 1.64 1.55 3hpjE1 LEU 39 HG 0.00 -0.01 -0.19 -0.04 1.64 1.40 3hpjE1 LEU 39 HD13 -0.07 0.00 -0.24 -0.04 0.93 0.57 3hpjE1 LEU 39 HD23 -0.05 0.02 -0.21 -0.04 0.89 0.62 3hpjE1 LEU 40 H 0.02 0.78 0.32 -0.55 8.37 8.95 3hpjE1 LEU 40 HA 0.00 0.35 0.95 -0.75 4.35 4.90 3hpjE1 LEU 40 HB2 0.01 -0.13 -0.20 -0.04 1.64 1.27 3hpjE1 LEU 40 HB3 -0.01 -0.00 -0.47 -0.04 1.64 1.11 3hpjE1 LEU 40 HG -0.01 0.01 -0.50 -0.04 1.64 1.10 3hpjE1 LEU 40 HD13 -0.01 0.02 -0.30 -0.04 0.93 0.60 3hpjE1 LEU 40 HD23 -0.02 0.04 -0.50 -0.04 0.89 0.37 3hpjE1 LYS 41 H -0.02 0.78 0.21 -0.55 8.42 8.84 3hpjE1 LYS 41 HA -0.39 0.24 0.95 -0.75 4.32 4.36 3hpjE1 LYS 41 HB2 0.08 -0.00 -0.01 -0.04 1.87 1.90 3hpjE1 LYS 41 HB3 -0.02 0.04 0.11 -0.04 1.79 1.88 3hpjE1 LYS 41 HG2 -0.14 0.01 -0.27 -0.04 1.46 1.02 3hpjE1 LYS 41 HG3 -0.44 -0.01 -0.02 -0.04 1.46 0.94 3hpjE1 LYS 41 HD2 0.13 -0.00 -0.03 -0.04 1.69 1.74 3hpjE1 LYS 41 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 3hpjE1 LYS 41 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 3hpjE1 LYS 41 HE3 0.21 -0.01 -0.04 -0.04 2.99 3.12 3hpjE1 ASN 42 H -0.24 0.81 0.25 -0.55 8.53 8.81 3hpjE1 ASN 42 HA -0.07 0.02 0.33 -0.75 4.76 4.29 3hpjE1 ASN 42 HB2 -0.06 0.10 -0.03 -0.04 2.88 2.84 3hpjE1 ASN 42 HB3 -0.04 0.03 0.21 -0.04 2.79 2.95 3hpjE1 ASN 42 HD21 -0.07 -0.06 0.00 -0.04 7.03 6.87 3hpjE1 ASN 42 HD22 -0.06 0.06 -0.07 -0.04 7.74 7.62 3hpjE1 GLY 43 H -0.04 0.06 -0.43 -0.55 8.43 7.47 3hpjE1 GLY 43 HA2 -0.01 -0.02 0.17 -0.51 4.01 3.64 3hpjE1 GLY 43 HA3 -0.02 0.18 0.60 -0.51 4.01 4.26 3hpjE1 GLU 44 H -0.03 0.47 -0.39 -0.55 8.60 8.09 3hpjE1 GLU 44 HA -0.01 0.14 0.54 -0.75 4.29 4.21 3hpjE1 GLU 44 HB2 -0.02 0.07 0.02 -0.04 2.09 2.12 3hpjE1 GLU 44 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.92 3hpjE1 GLU 44 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.16 3hpjE1 GLU 44 HG3 -0.02 0.06 -0.22 -0.04 2.34 2.12 3hpjE1 ARG 45 H -0.01 0.12 0.12 -0.55 8.46 8.14 3hpjE1 ARG 45 HA -0.01 0.12 0.34 -0.75 4.34 4.03 3hpjE1 ARG 45 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 3hpjE1 ARG 45 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 3hpjE1 ARG 45 HG2 -0.01 0.20 -0.10 -0.04 1.67 1.71 3hpjE1 ARG 45 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.56 3hpjE1 ARG 45 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 3hpjE1 ARG 45 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 3hpjE1 ILE 46 H -0.00 0.69 0.38 -0.55 8.25 8.77 3hpjE1 ILE 46 HA 0.01 0.03 0.64 -0.75 4.18 4.10 3hpjE1 ILE 46 HB -0.00 -0.00 0.04 -0.04 1.89 1.89 3hpjE1 ILE 46 HG12 0.06 -0.01 -0.07 -0.04 1.49 1.42 3hpjE1 ILE 46 HG13 0.03 0.08 -0.14 -0.04 1.21 1.15 3hpjE1 ILE 46 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 3hpjE1 ILE 46 HD13 0.09 -0.01 -0.27 -0.04 0.88 0.64 3hpjE1 GLU 47 H 0.00 0.09 0.15 -0.55 8.60 8.30 3hpjE1 GLU 47 HA 0.00 0.17 0.53 -0.75 4.29 4.24 3hpjE1 GLU 47 HB2 0.00 -0.05 0.15 -0.04 2.09 2.15 3hpjE1 GLU 47 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 3hpjE1 GLU 47 HG2 -0.00 0.05 -0.06 -0.04 2.34 2.28 3hpjE1 GLU 47 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 3hpjE1 LYS 48 H -0.01 0.03 -0.05 -0.55 8.42 7.84 3hpjE1 LYS 48 HA -0.02 0.17 0.52 -0.75 4.32 4.24 3hpjE1 LYS 48 HB2 -0.02 0.01 0.19 -0.04 1.87 2.01 3hpjE1 LYS 48 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 3hpjE1 LYS 48 HG2 -0.01 0.01 0.11 -0.04 1.46 1.52 3hpjE1 LYS 48 HG3 -0.02 0.02 0.11 -0.04 1.46 1.54 3hpjE1 LYS 48 HD2 -0.00 0.05 0.06 -0.04 1.69 1.75 3hpjE1 LYS 48 HD3 -0.00 -0.11 0.12 -0.04 1.68 1.64 3hpjE1 LYS 48 HE2 0.01 0.04 0.05 -0.04 2.99 3.04 3hpjE1 LYS 48 HE3 0.01 0.05 0.05 -0.04 2.99 3.05 3hpjE1 VAL 49 H -0.01 0.45 0.04 -0.55 8.24 8.17 3hpjE1 VAL 49 HA -0.07 0.22 0.97 -0.75 4.13 4.50 3hpjE1 VAL 49 HB 0.04 0.05 0.06 -0.04 2.12 2.23 3hpjE1 VAL 49 HG13 0.12 -0.01 -0.14 -0.04 0.97 0.90 3hpjE1 VAL 49 HG23 -0.01 -0.06 -0.28 -0.04 0.95 0.57 3hpjE1 GLU 50 H -0.38 0.64 0.41 -0.55 8.60 8.72 3hpjE1 GLU 50 HA -0.23 0.20 1.04 -0.75 4.29 4.55 3hpjE1 GLU 50 HB2 -0.96 -0.00 0.08 -0.04 2.09 1.17 3hpjE1 GLU 50 HB3 -0.42 0.03 0.10 -0.04 1.99 1.65 3hpjE1 GLU 50 HG2 -0.15 0.04 -0.01 -0.04 2.34 2.18 3hpjE1 GLU 50 HG3 -0.16 -0.04 -0.24 -0.04 2.34 1.87 3hpjE1 HIS 51 H -0.50 0.20 0.25 -0.55 8.41 7.81 3hpjE1 HIS 51 HA -0.27 0.27 0.88 -0.75 4.63 4.76 3hpjE1 HIS 51 HB2 -0.83 -0.02 0.11 -0.04 3.26 2.48 3hpjE1 HIS 51 HB3 -1.40 -0.01 -0.05 -0.04 3.20 1.69 3hpjE1 HIS 51 HD2 -0.16 0.02 -0.04 -0.04 6.97 6.75 3hpjE1 HIS 51 HE1 -0.06 -0.06 0.02 -0.04 7.75 7.61 3hpjE1 SER 52 H 0.11 0.40 0.31 -0.55 8.46 8.73 3hpjE1 SER 52 HA 0.07 0.07 0.58 -0.75 4.49 4.46 3hpjE1 SER 52 HB2 0.10 0.04 0.16 -0.04 3.95 4.20 3hpjE1 SER 52 HB3 0.14 0.01 0.16 -0.04 3.93 4.21 3hpjE1 ASP 53 H 0.03 0.08 0.17 -0.55 8.40 8.14 3hpjE1 ASP 53 HA 0.03 0.07 0.53 -0.75 4.63 4.51 3hpjE1 ASP 53 HB2 0.00 -0.02 0.13 -0.04 2.71 2.78 3hpjE1 ASP 53 HB3 0.01 0.06 0.08 -0.04 2.70 2.80 3hpjE1 LEU 54 H 0.05 0.08 0.19 -0.55 8.37 8.14 3hpjE1 LEU 54 HA 0.02 0.10 0.49 -0.75 4.35 4.20 3hpjE1 LEU 54 HB2 0.03 0.00 0.17 -0.04 1.64 1.80 3hpjE1 LEU 54 HB3 0.05 -0.05 0.16 -0.04 1.64 1.76 3hpjE1 LEU 54 HG 0.19 0.05 -0.16 -0.04 1.64 1.68 3hpjE1 LEU 54 HD13 -0.09 0.02 0.04 -0.04 0.93 0.85 3hpjE1 LEU 54 HD23 -0.24 -0.02 -0.01 -0.04 0.89 0.58 3hpjE1 SER 55 H -0.21 0.38 0.38 -0.55 8.46 8.46 3hpjE1 SER 55 HA -0.14 0.15 0.73 -0.75 4.49 4.48 3hpjE1 SER 55 HB2 -0.21 0.08 -0.06 -0.04 3.95 3.71 3hpjE1 SER 55 HB3 -0.87 -0.01 0.01 -0.04 3.93 3.01 3hpjE1 PHE 56 H -0.47 0.26 0.19 -0.55 8.34 7.77 3hpjE1 PHE 56 HA -0.08 0.14 0.87 -0.75 4.62 4.80 3hpjE1 PHE 56 HB2 -0.25 0.00 -0.38 -0.04 3.15 2.48 3hpjE1 PHE 56 HB3 -0.51 0.04 -0.40 -0.04 3.06 2.14 3hpjE1 PHE 56 HD2 -0.01 0.09 -0.27 -0.04 7.28 7.04 3hpjE1 PHE 56 HE2 0.08 -0.00 -0.06 -0.04 7.38 7.35 3hpjE1 PHE 56 HZ 0.24 -0.02 -0.03 -0.04 7.32 7.47 3hpjE1 SER 57 H 0.17 0.58 0.11 -0.55 8.46 8.78 3hpjE1 SER 57 HA 0.07 0.17 0.58 -0.75 4.49 4.56 3hpjE1 SER 57 HB2 0.02 -0.11 0.04 -0.04 3.95 3.86 3hpjE1 SER 57 HB3 -0.01 -0.08 0.16 -0.04 3.93 3.96 3hpjE1 LYS 58 H -0.08 0.15 0.14 -0.55 8.42 8.08 3hpjE1 LYS 58 HA -0.28 0.12 0.42 -0.75 4.32 3.83 3hpjE1 LYS 58 HB2 -0.10 -0.05 0.15 -0.04 1.87 1.83 3hpjE1 LYS 58 HB3 -0.15 0.06 0.01 -0.04 1.79 1.67 3hpjE1 LYS 58 HG2 -0.12 0.04 0.06 -0.04 1.46 1.40 3hpjE1 LYS 58 HG3 -0.11 -0.01 0.09 -0.04 1.46 1.39 3hpjE1 LYS 58 HD2 -0.06 -0.02 0.05 -0.04 1.69 1.62 3hpjE1 LYS 58 HD3 -0.06 0.02 0.03 -0.04 1.68 1.62 3hpjE1 LYS 58 HE2 -0.07 0.01 0.02 -0.04 2.99 2.92 3hpjE1 LYS 58 HE3 -0.06 -0.01 0.03 -0.04 2.99 2.91 3hpjE1 ASP 59 H -0.11 0.02 -0.23 -0.55 8.40 7.54 3hpjE1 ASP 59 HA -0.17 0.21 0.53 -0.75 4.63 4.44 3hpjE1 ASP 59 HB2 0.02 0.07 0.13 -0.04 2.71 2.89 3hpjE1 ASP 59 HB3 -0.03 0.00 0.04 -0.04 2.70 2.67 3hpjE1 TRP 60 H -0.29 0.48 -0.58 -0.55 7.97 7.03 3hpjE1 TRP 60 HA -0.23 0.08 0.17 -0.75 4.62 3.89 3hpjE1 TRP 60 HB2 -0.19 0.17 0.15 -0.04 3.23 3.32 3hpjE1 TRP 60 HB3 -0.31 -0.06 0.09 -0.04 3.23 2.91 3hpjE1 TRP 60 HD1 -0.09 0.09 -0.22 -0.04 7.22 6.96 3hpjE1 TRP 60 HE1 -0.04 -0.03 -0.04 -0.04 10.20 10.05 3hpjE1 TRP 60 HE3 -0.77 -0.02 -0.03 -0.04 7.59 6.74 3hpjE1 TRP 60 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.35 3hpjE1 TRP 60 HZ3 0.02 -0.02 -0.03 -0.04 7.13 7.06 3hpjE1 TRP 60 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.14 3hpjE1 SER 61 H 0.02 -0.08 -0.44 -0.55 8.46 7.41 3hpjE1 SER 61 HA 0.01 0.24 0.34 -0.75 4.49 4.33 3hpjE1 SER 61 HB2 0.03 0.11 -0.45 -0.04 3.95 3.60 3hpjE1 SER 61 HB3 0.06 0.05 -0.15 -0.04 3.93 3.85 3hpjE1 PHE 62 H -0.28 0.65 0.25 -0.55 8.34 8.41 3hpjE1 PHE 62 HA -0.11 0.20 0.72 -0.75 4.62 4.68 3hpjE1 PHE 62 HB2 -1.45 0.02 0.03 -0.04 3.15 1.72 3hpjE1 PHE 62 HB3 -0.51 0.01 0.08 -0.04 3.06 2.61 3hpjE1 PHE 62 HD2 -0.27 0.16 -0.06 -0.04 7.28 7.07 3hpjE1 PHE 62 HE2 -0.52 -0.06 -0.05 -0.04 7.38 6.71 3hpjE1 PHE 62 HZ -0.18 -0.03 -0.01 -0.04 7.32 7.06 3hpjE1 TYR 63 H -0.19 0.58 0.34 -0.55 8.29 8.47 3hpjE1 TYR 63 HA 0.10 0.24 0.54 -0.75 4.56 4.69 3hpjE1 TYR 63 HB2 -0.06 0.08 0.11 -0.04 3.06 3.15 3hpjE1 TYR 63 HB3 -0.01 -0.10 0.11 -0.04 2.98 2.95 3hpjE1 TYR 63 HD2 0.19 -0.01 -0.25 -0.04 7.15 7.04 3hpjE1 TYR 63 HE2 0.05 0.03 -0.28 -0.04 6.85 6.61 3hpjE1 LEU 64 H 0.28 0.70 0.35 -0.55 8.37 9.15 3hpjE1 LEU 64 HA 0.21 0.13 0.71 -0.75 4.35 4.65 3hpjE1 LEU 64 HB2 0.35 -0.02 0.00 -0.04 1.64 1.93 3hpjE1 LEU 64 HB3 0.15 0.01 -0.09 -0.04 1.64 1.68 3hpjE1 LEU 64 HG 0.25 -0.03 -0.42 -0.04 1.64 1.40 3hpjE1 LEU 64 HD13 0.18 0.00 -0.07 -0.04 0.93 1.00 3hpjE1 LEU 64 HD23 0.08 0.02 -0.09 -0.04 0.89 0.86 3hpjE1 LEU 65 H 0.25 0.13 0.17 -0.55 8.37 8.38 3hpjE1 LEU 65 HA 0.44 0.25 1.05 -0.75 4.35 5.34 3hpjE1 LEU 65 HB2 0.35 0.02 -0.01 -0.04 1.64 1.95 3hpjE1 LEU 65 HB3 0.22 -0.07 0.14 -0.04 1.64 1.89 3hpjE1 LEU 65 HG 0.24 0.02 -0.39 -0.04 1.64 1.48 3hpjE1 LEU 65 HD13 0.17 0.02 -0.14 -0.04 0.93 0.94 3hpjE1 LEU 65 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.66 3hpjE1 TYR 66 H 0.42 0.76 0.33 -0.55 8.29 9.25 3hpjE1 TYR 66 HA 0.14 0.31 1.16 -0.75 4.56 5.40 3hpjE1 TYR 66 HB2 0.04 0.01 0.15 -0.04 3.06 3.22 3hpjE1 TYR 66 HB3 0.00 -0.00 -0.07 -0.04 2.98 2.87 3hpjE1 TYR 66 HD2 0.03 0.02 -0.15 -0.04 7.15 7.01 3hpjE1 TYR 66 HE2 -0.10 0.01 -0.07 -0.04 6.85 6.65 3hpjE1 TYR 67 H -0.13 0.70 0.39 -0.55 8.29 8.69 3hpjE1 TYR 67 HA -0.00 0.34 1.12 -0.75 4.56 5.26 3hpjE1 TYR 67 HB2 0.15 -0.04 -0.05 -0.04 3.06 3.08 3hpjE1 TYR 67 HB3 0.01 -0.01 -0.31 -0.04 2.98 2.62 3hpjE1 TYR 67 HD2 0.16 -0.02 -0.33 -0.04 7.15 6.92 3hpjE1 TYR 67 HE2 0.01 -0.01 -0.21 -0.04 6.85 6.60 3hpjE1 THR 68 H 0.15 0.50 0.33 -0.55 8.28 8.71 3hpjE1 THR 68 HA 0.04 0.10 0.76 -0.75 4.39 4.54 3hpjE1 THR 68 HB -0.05 -0.03 -0.24 -0.04 4.32 3.97 3hpjE1 THR 68 HG23 -0.16 0.01 -0.19 -0.04 1.22 0.84 3hpjE1 GLU 69 H -0.17 0.15 0.22 -0.55 8.60 8.25 3hpjE1 GLU 69 HA -0.81 0.20 0.87 -0.75 4.29 3.79 3hpjE1 GLU 69 HB2 -0.20 -0.03 0.12 -0.04 2.09 1.93 3hpjE1 GLU 69 HB3 -0.38 0.05 0.13 -0.04 1.99 1.75 3hpjE1 GLU 69 HG2 -1.17 0.01 0.07 -0.04 2.34 1.21 3hpjE1 GLU 69 HG3 -0.20 -0.01 0.13 -0.04 2.34 2.21 3hpjE1 PHE 70 H -0.01 0.65 0.32 -0.55 8.34 8.75 3hpjE1 PHE 70 HA -0.16 0.10 0.38 -0.75 4.62 4.19 3hpjE1 PHE 70 HB2 -0.27 -0.03 0.00 -0.04 3.15 2.82 3hpjE1 PHE 70 HB3 -0.31 0.09 -0.26 -0.04 3.06 2.54 3hpjE1 PHE 70 HD2 -0.79 -0.00 -0.31 -0.04 7.28 6.14 3hpjE1 PHE 70 HE2 -0.76 0.01 -0.29 -0.04 7.38 6.30 3hpjE1 PHE 70 HZ -1.19 -0.01 -0.13 -0.04 7.32 5.95 3hpjE1 THR 71 H -0.08 0.22 0.02 -0.55 8.28 7.88 3hpjE1 THR 71 HA -0.40 0.33 0.67 -0.75 4.39 4.24 3hpjE1 THR 71 HB -0.07 -0.04 0.05 -0.04 4.32 4.22 3hpjE1 THR 71 HG23 -0.08 0.03 -0.31 -0.04 1.22 0.82 3hpjE1 PRO 72 HA 0.06 0.03 0.39 -0.51 4.44 4.41 3hpjE1 PRO 72 HB2 0.09 -0.03 -0.17 -0.04 2.28 2.12 3hpjE1 PRO 72 HB3 0.30 0.05 0.01 -0.04 2.02 2.34 3hpjE1 PRO 72 HG2 -0.14 0.02 -0.02 -0.04 2.03 1.85 3hpjE1 PRO 72 HG3 -0.84 0.01 -0.04 -0.04 2.03 1.12 3hpjE1 PRO 72 HD2 -0.29 0.23 0.19 -0.04 3.68 3.77 3hpjE1 PRO 72 HD3 -0.88 0.22 0.05 -0.04 3.65 3.00 3hpjE1 THR 73 H 0.24 0.21 0.21 -0.55 8.28 8.39 3hpjE1 THR 73 HA 0.06 0.15 0.65 -0.75 4.39 4.50 3hpjE1 THR 73 HB 0.06 -0.05 0.21 -0.04 4.32 4.50 3hpjE1 THR 73 HG23 0.06 0.07 -0.06 -0.04 1.22 1.25 3hpjE1 GLU 74 H 0.06 0.16 0.14 -0.55 8.60 8.41 3hpjE1 GLU 74 HA 0.07 0.13 0.48 -0.75 4.29 4.21 3hpjE1 GLU 74 HB2 0.03 -0.00 0.13 -0.04 2.09 2.21 3hpjE1 GLU 74 HB3 0.03 -0.01 0.12 -0.04 1.99 2.10 3hpjE1 GLU 74 HG2 0.02 0.03 -0.05 -0.04 2.34 2.30 3hpjE1 GLU 74 HG3 0.03 0.02 0.09 -0.04 2.34 2.44 3hpjE1 LYS 75 H 0.07 -0.05 -0.09 -0.55 8.42 7.79 3hpjE1 LYS 75 HA 0.04 0.21 0.34 -0.75 4.32 4.17 3hpjE1 LYS 75 HB2 0.04 -0.05 0.05 -0.04 1.87 1.86 3hpjE1 LYS 75 HB3 0.02 0.04 -0.02 -0.04 1.79 1.80 3hpjE1 LYS 75 HG2 0.02 0.07 -0.06 -0.04 1.46 1.45 3hpjE1 LYS 75 HG3 0.03 -0.09 -0.02 -0.04 1.46 1.34 3hpjE1 LYS 75 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 3hpjE1 LYS 75 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3hpjE1 LYS 75 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3hpjE1 LYS 75 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 3hpjE1 ASP 76 H 0.11 -0.06 -0.13 -0.55 8.40 7.77 3hpjE1 ASP 76 HA -0.02 0.07 0.52 -0.75 4.63 4.44 3hpjE1 ASP 76 HB2 0.24 -0.07 0.07 -0.04 2.71 2.91 3hpjE1 ASP 76 HB3 -0.23 0.06 -0.02 -0.04 2.70 2.46 3hpjE1 GLU 77 H -0.10 0.10 0.26 -0.55 8.60 8.32 3hpjE1 GLU 77 HA 0.17 0.23 0.92 -0.75 4.29 4.86 3hpjE1 GLU 77 HB2 -0.02 -0.12 0.12 -0.04 2.09 2.02 3hpjE1 GLU 77 HB3 0.05 0.06 0.03 -0.04 1.99 2.09 3hpjE1 GLU 77 HG2 0.05 0.07 -0.01 -0.04 2.34 2.41 3hpjE1 GLU 77 HG3 0.02 0.09 -0.03 -0.04 2.34 2.39 3hpjE1 TYR 78 H 0.42 0.26 0.23 -0.55 8.29 8.66 3hpjE1 TYR 78 HA 0.06 0.40 1.04 -0.75 4.56 5.30 3hpjE1 TYR 78 HB2 0.17 -0.05 0.04 -0.04 3.06 3.18 3hpjE1 TYR 78 HB3 -0.15 0.06 0.06 -0.04 2.98 2.91 3hpjE1 TYR 78 HD2 0.17 0.09 -0.13 -0.04 7.15 7.24 3hpjE1 TYR 78 HE2 0.17 -0.02 -0.12 -0.04 6.85 6.84 3hpjE1 ALA 79 H 0.11 0.53 0.34 -0.55 8.40 8.83 3hpjE1 ALA 79 HA 0.14 0.14 0.62 -0.75 4.34 4.49 3hpjE1 ALA 79 HB3 0.06 0.01 -0.20 -0.04 1.41 1.23 3hpjE1 CYS 80 H 0.06 0.65 0.27 -0.55 8.50 8.94 3hpjE1 CYS 80 HA -0.02 0.29 0.99 -0.75 4.58 5.08 3hpjE1 CYS 80 HB2 0.01 -0.02 0.02 -0.04 2.97 2.94 3hpjE1 CYS 80 HB3 0.03 -0.02 0.10 -0.04 2.97 3.04 3hpjE1 ARG 81 H -0.06 0.70 0.27 -0.55 8.46 8.81 3hpjE1 ARG 81 HA -0.03 0.31 0.96 -0.75 4.34 4.82 3hpjE1 ARG 81 HB2 -0.03 -0.03 -0.18 -0.04 1.90 1.62 3hpjE1 ARG 81 HB3 -0.05 -0.07 0.02 -0.04 1.80 1.66 3hpjE1 ARG 81 HG2 -0.05 0.00 -0.41 -0.04 1.67 1.17 3hpjE1 ARG 81 HG3 -0.03 0.03 -0.28 -0.04 1.67 1.35 3hpjE1 ARG 81 HD2 -0.03 0.02 -0.17 -0.04 3.22 3.01 3hpjE1 ARG 81 HD3 -0.02 -0.00 -0.17 -0.04 3.22 2.98 3hpjE1 VAL 82 H -0.05 0.63 0.24 -0.55 8.24 8.51 3hpjE1 VAL 82 HA -0.14 0.37 1.12 -0.75 4.13 4.73 3hpjE1 VAL 82 HB -0.07 -0.01 0.10 -0.04 2.12 2.10 3hpjE1 VAL 82 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.61 3hpjE1 VAL 82 HG23 -0.12 -0.02 -0.22 -0.04 0.95 0.55 3hpjE1 ASN 83 H -0.10 0.63 0.37 -0.55 8.53 8.89 3hpjE1 ASN 83 HA -0.02 0.20 0.81 -0.75 4.76 4.99 3hpjE1 ASN 83 HB2 -0.04 -0.04 -0.03 -0.04 2.88 2.73 3hpjE1 ASN 83 HB3 -0.05 -0.04 -0.07 -0.04 2.79 2.59 3hpjE1 ASN 83 HD21 -0.02 0.07 -0.10 -0.04 7.03 6.94 3hpjE1 ASN 83 HD22 -0.03 -0.05 -0.08 -0.04 7.74 7.54 3hpjE1 HIS 84 H 0.02 0.48 0.16 -0.55 8.41 8.53 3hpjE1 HIS 84 HA -0.07 0.19 0.60 -0.75 4.63 4.60 3hpjE1 HIS 84 HB2 -0.16 0.10 -0.27 -0.04 3.26 2.89 3hpjE1 HIS 84 HB3 -0.05 -0.05 -0.07 -0.04 3.20 2.99 3hpjE1 HIS 84 HD2 -0.08 0.18 0.00 -0.04 6.97 7.02 3hpjE1 HIS 84 HE1 0.15 0.23 0.02 -0.04 7.75 8.11 3hpjE1 VAL 85 H -0.65 0.24 0.11 -0.55 8.24 7.39 3hpjE1 VAL 85 HA -0.10 0.12 0.56 -0.75 4.13 3.97 3hpjE1 VAL 85 HB -0.19 -0.02 0.13 -0.04 2.12 1.99 3hpjE1 VAL 85 HG13 -0.30 0.02 0.04 -0.04 0.97 0.69 3hpjE1 VAL 85 HG23 -0.05 0.01 0.02 -0.04 0.95 0.89 3hpjE1 THR 86 H 0.20 0.04 -0.34 -0.55 8.28 7.63 3hpjE1 THR 86 HA 0.07 0.12 0.24 -0.75 4.39 4.07 3hpjE1 THR 86 HB 0.12 -0.01 -0.01 -0.04 4.32 4.38 3hpjE1 THR 86 HG23 0.24 -0.01 -0.32 -0.04 1.22 1.09 3hpjE1 LEU 87 H 0.06 0.38 -0.52 -0.55 8.37 7.75 3hpjE1 LEU 87 HA 0.03 0.04 0.62 -0.75 4.35 4.29 3hpjE1 LEU 87 HB2 0.04 -0.04 0.12 -0.04 1.64 1.72 3hpjE1 LEU 87 HB3 0.02 0.24 0.03 -0.04 1.64 1.88 3hpjE1 LEU 87 HG 0.08 -0.12 -0.15 -0.04 1.64 1.40 3hpjE1 LEU 87 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.80 3hpjE1 LEU 87 HD23 0.02 0.04 -0.06 -0.04 0.89 0.85 3hpjE1 SER 88 H 0.02 0.11 0.17 -0.55 8.46 8.21 3hpjE1 SER 88 HA 0.00 0.13 0.47 -0.75 4.49 4.34 3hpjE1 SER 88 HB2 0.00 -0.02 0.07 -0.04 3.95 3.97 3hpjE1 SER 88 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 3hpjE1 GLN 89 H 0.00 0.17 -0.06 -0.55 8.47 8.05 3hpjE1 GLN 89 HA -0.01 0.16 0.50 -0.75 4.36 4.26 3hpjE1 GLN 89 HB2 -0.00 0.03 0.09 -0.04 2.15 2.23 3hpjE1 GLN 89 HB3 -0.00 0.04 -0.08 -0.04 2.02 1.94 3hpjE1 GLN 89 HG2 0.00 -0.13 -0.06 -0.04 2.40 2.17 3hpjE1 GLN 89 HG3 -0.00 0.14 -0.17 -0.04 2.39 2.32 3hpjE1 GLN 89 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 3hpjE1 GLN 89 HE22 0.00 0.03 -0.03 -0.04 7.69 7.66 3hpjE1 PRO 90 HA -0.02 0.19 0.52 -0.51 4.44 4.62 3hpjE1 PRO 90 HB2 -0.02 -0.03 -0.06 -0.04 2.28 2.13 3hpjE1 PRO 90 HB3 -0.03 0.01 -0.16 -0.04 2.02 1.79 3hpjE1 PRO 90 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 3hpjE1 PRO 90 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.97 3hpjE1 PRO 90 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 3hpjE1 PRO 90 HD3 -0.01 0.16 0.10 -0.04 3.65 3.85 3hpjE1 LYS 91 H -0.02 0.68 0.39 -0.55 8.42 8.91 3hpjE1 LYS 91 HA -0.00 0.11 0.81 -0.75 4.32 4.48 3hpjE1 LYS 91 HB2 -0.00 0.04 0.10 -0.04 1.87 1.97 3hpjE1 LYS 91 HB3 -0.02 -0.03 0.20 -0.04 1.79 1.90 3hpjE1 LYS 91 HG2 0.00 0.00 -0.06 -0.04 1.46 1.36 3hpjE1 LYS 91 HG3 0.01 0.01 -0.31 -0.04 1.46 1.12 3hpjE1 LYS 91 HD2 0.01 0.01 0.06 -0.04 1.69 1.72 3hpjE1 LYS 91 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 3hpjE1 LYS 91 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 3hpjE1 LYS 91 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3hpjE1 ILE 92 H 0.00 0.20 0.14 -0.55 8.25 8.05 3hpjE1 ILE 92 HA 0.00 0.29 0.98 -0.75 4.18 4.70 3hpjE1 ILE 92 HB 0.01 -0.02 0.10 -0.04 1.89 1.95 3hpjE1 ILE 92 HG12 -0.01 -0.01 -0.24 -0.04 1.49 1.19 3hpjE1 ILE 92 HG13 -0.00 0.07 -0.11 -0.04 1.21 1.12 3hpjE1 ILE 92 HG23 0.02 -0.03 -0.28 -0.04 0.93 0.60 3hpjE1 ILE 92 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.71 3hpjE1 VAL 93 H 0.03 0.75 0.29 -0.55 8.24 8.76 3hpjE1 VAL 93 HA 0.05 0.18 1.02 -0.75 4.13 4.62 3hpjE1 VAL 93 HB 0.07 -0.07 0.09 -0.04 2.12 2.16 3hpjE1 VAL 93 HG13 0.09 0.03 -0.10 -0.04 0.97 0.95 3hpjE1 VAL 93 HG23 0.04 0.02 -0.16 -0.04 0.95 0.80 3hpjE1 LYS 94 H 0.06 0.16 0.08 -0.55 8.42 8.17 3hpjE1 LYS 94 HA 0.13 0.06 0.67 -0.75 4.32 4.42 3hpjE1 LYS 94 HB2 0.06 -0.03 0.09 -0.04 1.87 1.95 3hpjE1 LYS 94 HB3 0.09 0.10 0.03 -0.04 1.79 1.97 3hpjE1 LYS 94 HG2 0.06 -0.01 -0.03 -0.04 1.46 1.44 3hpjE1 LYS 94 HG3 0.05 -0.00 -0.00 -0.04 1.46 1.46 3hpjE1 LYS 94 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 3hpjE1 LYS 94 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 3hpjE1 LYS 94 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 3hpjE1 LYS 94 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 3hpjE1 TRP 95 H 0.34 0.66 0.29 -0.55 7.97 8.71 3hpjE1 TRP 95 HA 0.08 0.12 0.63 -0.75 4.62 4.69 3hpjE1 TRP 95 HB2 0.08 -0.02 -0.10 -0.04 3.23 3.15 3hpjE1 TRP 95 HB3 0.16 -0.06 0.11 -0.04 3.23 3.41 3hpjE1 TRP 95 HD1 0.10 0.21 -0.31 -0.04 7.22 7.17 3hpjE1 TRP 95 HE1 0.15 -0.10 -0.03 -0.04 10.20 10.17 3hpjE1 TRP 95 HE3 0.35 -0.04 -0.03 -0.04 7.59 7.83 3hpjE1 TRP 95 HZ2 0.21 0.02 0.00 -0.04 7.44 7.63 3hpjE1 TRP 95 HZ3 0.35 0.07 -0.03 -0.04 7.13 7.48 3hpjE1 TRP 95 HH2 0.16 -0.01 -0.04 -0.04 7.19 7.26 3hpjE1 ASP 96 H -0.06 0.31 0.19 -0.55 8.40 8.29 3hpjE1 ASP 96 HA -0.36 0.15 0.81 -0.75 4.63 4.48 3hpjE1 ASP 96 HB2 -0.07 0.11 -0.04 -0.04 2.71 2.67 3hpjE1 ASP 96 HB3 -0.07 0.03 0.13 -0.04 2.70 2.75 3hpjE1 ARG 97 H -0.68 0.24 0.10 -0.55 8.46 7.56 3hpjE1 ARG 97 HA -0.60 0.08 0.35 -0.75 4.34 3.42 3hpjE1 ARG 97 HB2 -0.14 0.02 0.16 -0.04 1.90 1.90 3hpjE1 ARG 97 HB3 -0.85 0.03 0.10 -0.04 1.80 1.04 3hpjE1 ARG 97 HG2 -0.36 0.00 0.11 -0.04 1.67 1.38 3hpjE1 ARG 97 HG3 -0.18 -0.00 -0.00 -0.04 1.67 1.44 3hpjE1 ARG 97 HD2 -0.08 0.02 0.00 -0.04 3.22 3.12 3hpjE1 ARG 97 HD3 -0.05 0.04 0.00 -0.04 3.22 3.18 3hpjE1 ASP 98 H -0.17 0.05 -0.33 -0.55 8.40 7.41 3hpjE1 ASP 98 HA -0.02 0.23 0.87 -0.75 4.63 4.96 3hpjE1 ASP 98 HB2 -0.05 0.00 0.02 -0.04 2.71 2.63 3hpjE1 ASP 98 HB3 -0.05 0.00 0.08 -0.04 2.70 2.68 3hpjE1 MET 99 H -0.03 0.46 -0.34 -0.55 8.47 8.01 3hpjE1 MET 99 HA 0.02 0.21 0.64 -0.75 4.52 4.63 3hpjE1 MET 99 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 3hpjE1 MET 99 HB3 0.04 0.03 0.11 -0.04 2.03 2.17 3hpjE1 MET 99 HG2 0.00 0.04 0.03 -0.04 2.63 2.67 3hpjE1 MET 99 HG3 -0.02 -0.04 -0.40 -0.04 2.56 2.06 3hpjE1 MET 99 HE3 0.03 0.01 0.04 -0.04 2.10 2.14