============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 5 0.840 62.177 43.858 -1.243 -99.200 -91.000 PHE 15 1.000 54.824 51.387 10.413 -99.200 -91.000 TYR 18 0.840 48.516 41.375 4.685 -99.200 -91.000 PHE 21 1.000 48.074 39.944 11.152 -99.200 -91.000 PHE 23 1.000 58.958 41.944 13.022 -99.200 -91.000 TYR 34 0.840 52.886 46.160 19.583 -99.200 -91.000 TRP 41 1.040 58.530 36.509 18.342 -99.200 -91.000 TRP6 41 1.020 60.181 37.978 17.506 -99.200 -91.000 PHE 53 1.000 71.338 50.241 12.819 -99.200 -91.000 TYR 65 0.840 73.939 45.387 13.635 -99.200 -91.000 TRP 73 1.040 66.603 38.633 18.845 -99.200 -91.000 TRP6 73 1.020 65.871 38.580 16.595 -99.200 -91.000 TYR 84 0.840 69.692 35.302 2.474 -99.200 -91.000 TYR 97 0.840 59.476 32.484 2.806 -99.200 -91.000 TRP 102 1.040 62.814 32.002 -12.972 -99.200 -91.000 TRP6 102 1.020 60.948 33.461 -13.020 -99.200 -91.000 HIS 107 0.900 67.671 43.877 -12.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jpcA1 ASP 1 HA 0.09 -0.07 0.28 -0.75 4.63 4.18 1jpcA1 ASP 1 HB2 0.06 0.01 0.13 -0.04 2.71 2.87 1jpcA1 ASP 1 HB3 0.07 0.07 0.08 -0.04 2.70 2.88 1jpcA1 ASN 2 H 0.11 0.05 0.19 -0.55 8.53 8.33 1jpcA1 ASN 2 HA 0.15 0.14 0.97 -0.75 4.76 5.26 1jpcA1 ASN 2 HB2 0.12 0.14 0.24 -0.04 2.88 3.34 1jpcA1 ASN 2 HB3 0.24 0.22 0.15 -0.04 2.79 3.35 1jpcA1 ASN 2 HD21 0.04 -0.06 -0.01 -0.04 7.03 6.96 1jpcA1 ASN 2 HD22 -0.01 0.10 0.05 -0.04 7.74 7.84 1jpcA1 ILE 3 H 0.05 0.17 -0.01 -0.55 8.25 7.91 1jpcA1 ILE 3 HA -0.07 0.31 1.06 -0.75 4.18 4.73 1jpcA1 ILE 3 HB -0.16 -0.02 0.04 -0.04 1.89 1.71 1jpcA1 ILE 3 HG12 -0.09 0.07 -0.16 -0.04 1.49 1.26 1jpcA1 ILE 3 HG13 -0.01 -0.13 -0.33 -0.04 1.21 0.70 1jpcA1 ILE 3 HG23 -0.73 -0.01 -0.23 -0.04 0.93 -0.08 1jpcA1 ILE 3 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 1jpcA1 LEU 4 H -0.07 0.65 0.23 -0.55 8.37 8.64 1jpcA1 LEU 4 HA 0.09 0.16 0.77 -0.75 4.35 4.61 1jpcA1 LEU 4 HB2 0.10 0.04 -0.10 -0.04 1.64 1.65 1jpcA1 LEU 4 HB3 0.08 -0.06 0.11 -0.04 1.64 1.73 1jpcA1 LEU 4 HG 0.12 0.07 -0.26 -0.04 1.64 1.53 1jpcA1 LEU 4 HD13 0.11 -0.00 -0.22 -0.04 0.93 0.78 1jpcA1 LEU 4 HD23 0.14 -0.01 -0.23 -0.04 0.89 0.75 1jpcA1 TYR 5 H 0.32 0.17 0.03 -0.55 8.29 8.26 1jpcA1 TYR 5 HA 0.08 0.13 0.86 -0.75 4.56 4.88 1jpcA1 TYR 5 HB2 0.04 0.01 0.03 -0.04 3.06 3.10 1jpcA1 TYR 5 HB3 0.04 0.08 0.09 -0.04 2.98 3.15 1jpcA1 TYR 5 HD2 0.04 0.03 -0.01 -0.04 7.15 7.16 1jpcA1 TYR 5 HE2 0.03 0.01 -0.04 -0.04 6.85 6.81 1jpcA1 SER 6 H 0.21 0.52 0.31 -0.55 8.46 8.96 1jpcA1 SER 6 HA 0.14 0.20 0.35 -0.75 4.49 4.43 1jpcA1 SER 6 HB2 0.18 -0.04 -0.24 -0.04 3.95 3.81 1jpcA1 SER 6 HB3 0.25 -0.01 -0.02 -0.04 3.93 4.12 1jpcA1 GLY 7 H 0.11 0.66 0.39 -0.55 8.43 9.04 1jpcA1 GLY 7 HA2 0.07 -0.08 0.36 -0.51 4.01 3.86 1jpcA1 GLY 7 HA3 0.07 0.14 0.71 -0.51 4.01 4.41 1jpcA1 GLU 8 H 0.12 0.39 0.04 -0.55 8.60 8.61 1jpcA1 GLU 8 HA 0.07 0.19 0.99 -0.75 4.29 4.79 1jpcA1 GLU 8 HB2 0.14 0.08 0.05 -0.04 2.09 2.33 1jpcA1 GLU 8 HB3 0.10 -0.00 0.07 -0.04 1.99 2.12 1jpcA1 GLU 8 HG2 0.07 0.04 -0.09 -0.04 2.34 2.32 1jpcA1 GLU 8 HG3 0.13 0.06 -0.28 -0.04 2.34 2.21 1jpcA1 THR 9 H 0.07 0.25 0.21 -0.55 8.28 8.26 1jpcA1 THR 9 HA 0.16 0.40 1.06 -0.75 4.39 5.26 1jpcA1 LEU 10 H 0.15 0.54 0.27 -0.55 8.37 8.78 1jpcA1 LEU 10 HA 0.05 0.14 0.88 -0.75 4.35 4.66 1jpcA1 LEU 10 HB2 0.09 -0.11 0.17 -0.04 1.64 1.75 1jpcA1 LEU 10 HB3 0.06 0.12 -0.04 -0.04 1.64 1.73 1jpcA1 LEU 10 HG 0.10 -0.05 -0.17 -0.04 1.64 1.48 1jpcA1 LEU 10 HD13 0.09 0.00 -0.20 -0.04 0.93 0.78 1jpcA1 LEU 10 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 1jpcA1 SER 11 H 0.04 0.15 0.04 -0.55 8.46 8.14 1jpcA1 SER 11 HA 0.13 0.08 0.58 -0.75 4.49 4.53 1jpcA1 SER 11 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 1jpcA1 SER 11 HB3 0.04 -0.02 0.15 -0.04 3.93 4.06 1jpcA1 THR 12 H 0.10 0.10 0.12 -0.55 8.28 8.04 1jpcA1 THR 12 HA 0.07 0.19 0.38 -0.75 4.39 4.28 1jpcA1 THR 12 HB 0.06 -0.03 0.12 -0.04 4.32 4.42 1jpcA1 THR 12 HG23 0.05 -0.00 -0.05 -0.04 1.22 1.17 1jpcA1 GLY 13 H 0.07 0.67 0.31 -0.55 8.43 8.93 1jpcA1 GLY 13 HA2 0.10 -0.10 0.36 -0.51 4.01 3.86 1jpcA1 GLY 13 HA3 0.08 0.05 0.49 -0.51 4.01 4.12 1jpcA1 GLU 14 H 0.07 0.49 -0.49 -0.55 8.60 8.12 1jpcA1 GLU 14 HA -0.06 0.12 0.69 -0.75 4.29 4.28 1jpcA1 GLU 14 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 1jpcA1 GLU 14 HB3 -0.10 0.01 0.13 -0.04 1.99 1.98 1jpcA1 GLU 14 HG2 -0.05 0.04 -0.04 -0.04 2.34 2.25 1jpcA1 GLU 14 HG3 0.01 0.08 -0.17 -0.04 2.34 2.22 1jpcA1 PHE 15 H -0.61 0.26 0.22 -0.55 8.34 7.67 1jpcA1 PHE 15 HA 0.06 0.10 0.84 -0.75 4.62 4.87 1jpcA1 PHE 15 HB2 0.11 0.11 -0.09 -0.04 3.15 3.24 1jpcA1 PHE 15 HB3 0.06 -0.06 -0.34 -0.04 3.06 2.68 1jpcA1 PHE 15 HD2 0.07 0.12 -0.43 -0.04 7.28 7.00 1jpcA1 PHE 15 HE2 0.04 0.01 -0.06 -0.04 7.38 7.33 1jpcA1 PHE 15 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 1jpcA1 LEU 16 H 0.37 0.53 0.35 -0.55 8.37 9.08 1jpcA1 LEU 16 HA 0.18 0.41 0.86 -0.75 4.35 5.04 1jpcA1 LEU 16 HB2 0.35 -0.11 0.09 -0.04 1.64 1.93 1jpcA1 LEU 16 HB3 0.20 0.01 0.05 -0.04 1.64 1.85 1jpcA1 LEU 16 HG 0.26 -0.05 -0.17 -0.04 1.64 1.64 1jpcA1 LEU 16 HD13 0.18 -0.01 -0.25 -0.04 0.93 0.81 1jpcA1 LEU 16 HD23 0.10 -0.00 -0.37 -0.04 0.89 0.58 1jpcA1 ASN 17 H 0.24 0.69 0.25 -0.55 8.53 9.16 1jpcA1 ASN 17 HA 0.27 0.25 0.82 -0.75 4.76 5.35 1jpcA1 ASN 17 HB2 0.14 0.04 0.03 -0.04 2.88 3.05 1jpcA1 ASN 17 HB3 0.39 -0.03 -0.23 -0.04 2.79 2.88 1jpcA1 ASN 17 HD21 0.10 -0.05 -0.11 -0.04 7.03 6.93 1jpcA1 ASN 17 HD22 0.07 -0.01 -0.22 -0.04 7.74 7.54 1jpcA1 TYR 18 H 0.20 0.63 0.09 -0.55 8.29 8.67 1jpcA1 TYR 18 HA 0.05 0.03 0.46 -0.75 4.56 4.34 1jpcA1 TYR 18 HB2 0.11 0.15 -0.07 -0.04 3.06 3.21 1jpcA1 TYR 18 HB3 0.20 -0.02 -0.05 -0.04 2.98 3.07 1jpcA1 TYR 18 HD2 0.03 0.02 -0.07 -0.04 7.15 7.09 1jpcA1 TYR 18 HE2 0.01 0.01 0.02 -0.04 6.85 6.85 1jpcA1 GLY 19 H -0.51 0.13 0.09 -0.55 8.43 7.60 1jpcA1 GLY 19 HA2 -0.33 0.04 0.37 -0.51 4.01 3.59 1jpcA1 GLY 19 HA3 -0.46 0.01 0.48 -0.51 4.01 3.53 1jpcA1 SER 20 H -0.53 0.12 0.24 -0.55 8.46 7.75 1jpcA1 SER 20 HA -0.10 0.18 0.64 -0.75 4.49 4.45 1jpcA1 SER 20 HB2 -0.03 -0.06 0.17 -0.04 3.95 3.99 1jpcA1 SER 20 HB3 -0.12 -0.00 0.08 -0.04 3.93 3.84 1jpcA1 PHE 21 H -0.23 0.56 -0.11 -0.55 8.34 8.01 1jpcA1 PHE 21 HA 0.11 0.33 0.95 -0.75 4.62 5.26 1jpcA1 PHE 21 HB2 0.16 -0.01 0.07 -0.04 3.15 3.32 1jpcA1 PHE 21 HB3 0.11 0.00 -0.02 -0.04 3.06 3.10 1jpcA1 PHE 21 HD2 0.13 0.05 -0.08 -0.04 7.28 7.34 1jpcA1 PHE 21 HE2 0.08 0.06 -0.05 -0.04 7.38 7.43 1jpcA1 PHE 21 HZ 0.06 0.02 -0.05 -0.04 7.32 7.31 1jpcA1 VAL 22 H 0.30 0.55 0.32 -0.55 8.24 8.86 1jpcA1 VAL 22 HA 0.23 0.31 1.02 -0.75 4.13 4.93 1jpcA1 VAL 22 HB 0.13 -0.04 0.10 -0.04 2.12 2.26 1jpcA1 VAL 22 HG13 -0.10 -0.00 -0.19 -0.04 0.97 0.64 1jpcA1 VAL 22 HG23 -0.06 0.01 -0.27 -0.04 0.95 0.59 1jpcA1 PHE 23 H 0.39 0.71 0.22 -0.55 8.34 9.10 1jpcA1 PHE 23 HA 0.13 0.21 0.87 -0.75 4.62 5.08 1jpcA1 PHE 23 HB2 0.10 -0.00 -0.04 -0.04 3.15 3.16 1jpcA1 PHE 23 HB3 0.13 -0.07 0.18 -0.04 3.06 3.26 1jpcA1 PHE 23 HD2 0.07 0.00 -0.17 -0.04 7.28 7.14 1jpcA1 PHE 23 HE2 0.10 -0.02 -0.25 -0.04 7.38 7.17 1jpcA1 PHE 23 HZ -0.05 -0.01 -0.21 -0.04 7.32 7.01 1jpcA1 ILE 24 H 0.06 0.64 0.21 -0.55 8.25 8.61 1jpcA1 ILE 24 HA 0.12 0.28 1.15 -0.75 4.18 4.98 1jpcA1 ILE 24 HB 0.15 0.02 -0.24 -0.04 1.89 1.78 1jpcA1 ILE 24 HG12 0.09 -0.14 -0.59 -0.04 1.49 0.82 1jpcA1 ILE 24 HG13 0.23 0.26 -0.32 -0.04 1.21 1.34 1jpcA1 ILE 24 HG23 0.20 0.00 -0.03 -0.04 0.93 1.06 1jpcA1 ILE 24 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.74 1jpcA1 MET 25 H 0.05 0.68 0.17 -0.55 8.47 8.82 1jpcA1 MET 25 HA -0.08 0.03 0.62 -0.75 4.52 4.33 1jpcA1 MET 25 HB2 -0.01 -0.06 -0.01 -0.04 2.15 2.03 1jpcA1 MET 25 HB3 0.04 0.16 0.13 -0.04 2.03 2.32 1jpcA1 MET 25 HG2 0.08 0.08 -0.25 -0.04 2.63 2.49 1jpcA1 MET 25 HG3 0.04 0.01 -0.33 -0.04 2.56 2.24 1jpcA1 MET 25 HE3 -0.05 0.06 -0.44 -0.04 2.10 1.63 1jpcA1 GLN 26 H -0.03 0.56 0.16 -0.55 8.47 8.62 1jpcA1 GLN 26 HA 0.04 0.12 0.55 -0.75 4.36 4.31 1jpcA1 GLN 26 HB2 -0.00 0.01 0.12 -0.04 2.15 2.23 1jpcA1 GLN 26 HB3 0.02 -0.15 0.13 -0.04 2.02 1.98 1jpcA1 GLN 26 HG2 0.07 0.03 -0.04 -0.04 2.40 2.42 1jpcA1 GLN 26 HG3 0.06 0.14 -0.03 -0.04 2.39 2.51 1jpcA1 GLN 26 HE21 0.35 0.02 -0.04 -0.04 6.97 7.26 1jpcA1 GLN 26 HE22 0.30 0.05 -0.05 -0.04 7.69 7.95 1jpcA1 GLU 27 H 0.03 0.22 0.21 -0.55 8.60 8.50 1jpcA1 GLU 27 HA 0.03 0.12 0.58 -0.75 4.29 4.26 1jpcA1 GLU 27 HB2 0.03 0.07 0.16 -0.04 2.09 2.31 1jpcA1 GLU 27 HB3 0.02 0.04 0.11 -0.04 1.99 2.12 1jpcA1 GLU 27 HG2 0.02 -0.03 0.16 -0.04 2.34 2.45 1jpcA1 GLU 27 HG3 0.03 -0.03 0.22 -0.04 2.34 2.52 1jpcA1 ASP 28 H 0.00 0.06 -0.22 -0.55 8.40 7.70 1jpcA1 ASP 28 HA 0.00 0.29 0.75 -0.75 4.63 4.92 1jpcA1 ASP 28 HB2 -0.01 0.01 0.22 -0.04 2.71 2.89 1jpcA1 ASP 28 HB3 -0.00 0.05 0.09 -0.04 2.70 2.80 1jpcA1 CYS 29 H -0.00 0.29 -0.78 -0.55 8.50 7.46 1jpcA1 CYS 29 HA -0.02 0.10 0.08 -0.75 4.58 3.98 1jpcA1 CYS 29 HB2 -0.02 0.16 -0.26 -0.04 2.97 2.81 1jpcA1 CYS 29 HB3 -0.03 0.01 -0.00 -0.04 2.97 2.90 1jpcA1 ASN 30 H -0.05 -0.03 -0.55 -0.55 8.53 7.36 1jpcA1 ASN 30 HA -0.16 0.03 0.58 -0.75 4.76 4.46 1jpcA1 ASN 30 HB2 -0.08 0.04 -0.06 -0.04 2.88 2.74 1jpcA1 ASN 30 HB3 -0.08 0.02 -0.01 -0.04 2.79 2.69 1jpcA1 ASN 30 HD21 -0.16 0.04 -0.01 -0.04 7.03 6.86 1jpcA1 ASN 30 HD22 -0.09 0.07 -0.03 -0.04 7.74 7.65 1jpcA1 LEU 31 H -0.29 0.08 0.10 -0.55 8.37 7.72 1jpcA1 LEU 31 HA -0.21 0.30 0.86 -0.75 4.35 4.54 1jpcA1 LEU 31 HB2 -0.24 0.04 -0.06 -0.04 1.64 1.34 1jpcA1 LEU 31 HB3 -0.39 -0.10 0.12 -0.04 1.64 1.23 1jpcA1 LEU 31 HG -0.34 -0.00 -0.32 -0.04 1.64 0.94 1jpcA1 LEU 31 HD13 -0.65 0.06 -0.29 -0.04 0.93 0.01 1jpcA1 LEU 31 HD23 -0.13 -0.00 -0.19 -0.04 0.89 0.53 1jpcA1 VAL 32 H -0.14 0.59 0.21 -0.55 8.24 8.35 1jpcA1 VAL 32 HA -0.08 0.27 1.26 -0.75 4.13 4.82 1jpcA1 VAL 32 HB -0.16 0.01 -0.00 -0.04 2.12 1.92 1jpcA1 VAL 32 HG13 -0.64 0.04 -0.09 -0.04 0.97 0.24 1jpcA1 VAL 32 HG23 -0.13 -0.01 -0.27 -0.04 0.95 0.50 1jpcA1 LEU 33 H 0.14 0.69 0.36 -0.55 8.37 9.02 1jpcA1 LEU 33 HA 0.36 0.23 0.97 -0.75 4.35 5.15 1jpcA1 LEU 33 HB2 0.38 -0.02 0.01 -0.04 1.64 1.96 1jpcA1 LEU 33 HB3 0.26 -0.10 0.21 -0.04 1.64 1.97 1jpcA1 LEU 33 HG 0.05 -0.01 -0.29 -0.04 1.64 1.34 1jpcA1 LEU 33 HD13 0.08 0.02 -0.15 -0.04 0.93 0.84 1jpcA1 LEU 33 HD23 -0.16 0.02 -0.08 -0.04 0.89 0.63 1jpcA1 TYR 34 H 0.29 0.78 0.39 -0.55 8.29 9.20 1jpcA1 TYR 34 HA 0.09 0.23 0.99 -0.75 4.56 5.11 1jpcA1 TYR 34 HB2 0.07 -0.03 0.14 -0.04 3.06 3.19 1jpcA1 TYR 34 HB3 0.06 0.26 -0.20 -0.04 2.98 3.05 1jpcA1 TYR 34 HD2 0.03 0.06 -0.41 -0.04 7.15 6.79 1jpcA1 TYR 34 HE2 -0.00 -0.01 -0.10 -0.04 6.85 6.69 1jpcA1 ASP 35 H 0.20 0.69 0.05 -0.55 8.40 8.80 1jpcA1 ASP 35 HA 0.40 0.14 0.73 -0.75 4.63 5.15 1jpcA1 ASP 35 HB2 0.13 0.01 -0.00 -0.04 2.71 2.81 1jpcA1 ASP 35 HB3 0.14 -0.02 0.19 -0.04 2.70 2.97 1jpcA1 VAL 36 H 0.16 0.75 0.11 -0.55 8.24 8.71 1jpcA1 VAL 36 HA 0.03 0.07 0.35 -0.75 4.13 3.83 1jpcA1 VAL 36 HB 0.06 0.06 0.32 -0.04 2.12 2.52 1jpcA1 VAL 36 HG13 0.01 0.01 0.08 -0.04 0.97 1.02 1jpcA1 VAL 36 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 1jpcA1 ASP 37 H 0.05 0.12 0.24 -0.55 8.40 8.27 1jpcA1 ASP 37 HA -0.03 0.21 0.72 -0.75 4.63 4.78 1jpcA1 ASP 37 HB2 -0.00 0.00 0.13 -0.04 2.71 2.80 1jpcA1 ASP 37 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.63 1jpcA1 LYS 38 H 0.14 0.42 -0.08 -0.55 8.42 8.35 1jpcA1 LYS 38 HA 0.12 0.19 0.71 -0.75 4.32 4.58 1jpcA1 PRO 39 HA -0.38 0.13 0.57 -0.51 4.44 4.24 1jpcA1 PRO 39 HB2 -0.10 0.01 0.05 -0.04 2.28 2.21 1jpcA1 PRO 39 HB3 -0.27 -0.02 0.03 -0.04 2.02 1.71 1jpcA1 PRO 39 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 1jpcA1 PRO 39 HG3 0.15 0.05 0.04 -0.04 2.03 2.23 1jpcA1 PRO 39 HD2 0.03 0.07 0.22 -0.04 3.68 3.97 1jpcA1 PRO 39 HD3 0.13 0.25 0.33 -0.04 3.65 4.32 1jpcA1 ILE 40 H -0.06 0.79 0.47 -0.55 8.25 8.90 1jpcA1 ILE 40 HA 0.02 0.14 0.81 -0.75 4.18 4.40 1jpcA1 ILE 40 HB 0.03 0.02 0.02 -0.04 1.89 1.91 1jpcA1 ILE 40 HG12 0.05 0.04 -0.10 -0.04 1.49 1.45 1jpcA1 ILE 40 HG13 0.00 -0.03 -0.08 -0.04 1.21 1.06 1jpcA1 ILE 40 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.84 1jpcA1 ILE 40 HD13 0.03 0.02 -0.13 -0.04 0.88 0.76 1jpcA1 TRP 41 H 0.07 0.31 0.31 -0.55 7.97 8.11 1jpcA1 TRP 41 HA -0.08 0.15 0.68 -0.75 4.62 4.62 1jpcA1 TRP 41 HB2 -0.07 0.12 -0.22 -0.04 3.23 3.03 1jpcA1 TRP 41 HB3 -0.04 -0.10 -0.00 -0.04 3.23 3.04 1jpcA1 TRP 41 HD1 -0.04 0.05 0.07 -0.04 7.22 7.26 1jpcA1 TRP 41 HE1 0.02 0.01 0.01 -0.04 10.20 10.20 1jpcA1 TRP 41 HE3 0.09 -0.12 -0.36 -0.04 7.59 7.16 1jpcA1 TRP 41 HZ2 0.13 0.03 -0.06 -0.04 7.44 7.50 1jpcA1 TRP 41 HZ3 -0.10 -0.05 -0.24 -0.04 7.13 6.69 1jpcA1 TRP 41 HH2 -0.79 -0.04 -0.14 -0.04 7.19 6.18 1jpcA1 ALA 42 H -1.15 0.39 0.24 -0.55 8.40 7.33 1jpcA1 ALA 42 HA -0.57 0.38 0.82 -0.75 4.34 4.23 1jpcA1 ALA 42 HB3 -0.36 -0.02 -0.00 -0.04 1.41 0.99 1jpcA1 THR 43 H -0.69 0.26 0.28 -0.55 8.28 7.57 1jpcA1 THR 43 HA -0.99 0.20 0.68 -0.75 4.39 3.52 1jpcA1 THR 43 HB -0.88 0.10 0.07 -0.04 4.32 3.57 1jpcA1 THR 43 HG23 -1.54 0.04 -0.01 -0.04 1.22 -0.34 1jpcA1 ASN 44 H -0.41 -0.05 -0.09 -0.55 8.53 7.43 1jpcA1 ASN 44 HA -0.20 -0.05 0.28 -0.75 4.76 4.04 1jpcA1 ASN 44 HB2 -0.17 0.24 -0.01 -0.04 2.88 2.90 1jpcA1 ASN 44 HB3 -0.13 0.01 0.17 -0.04 2.79 2.80 1jpcA1 ASN 44 HD21 -0.26 0.00 -0.07 -0.04 7.03 6.66 1jpcA1 ASN 44 HD22 -0.20 0.07 -0.15 -0.04 7.74 7.41 1jpcA1 THR 45 H -0.19 -0.10 -0.13 -0.55 8.28 7.31 1jpcA1 THR 45 HA -0.06 0.31 0.82 -0.75 4.39 4.71 1jpcA1 THR 45 HB -0.03 -0.00 0.09 -0.04 4.32 4.33 1jpcA1 THR 45 HG23 -0.01 0.07 -0.21 -0.04 1.22 1.03 1jpcA1 GLY 46 H -0.09 0.01 -0.18 -0.55 8.43 7.63 1jpcA1 GLY 46 HA2 -0.05 0.38 0.45 -0.51 4.01 4.27 1jpcA1 GLY 46 HA3 -0.05 -0.05 0.27 -0.51 4.01 3.67 1jpcA1 GLY 47 H -0.02 0.49 0.32 -0.55 8.43 8.67 1jpcA1 GLY 47 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.87 1jpcA1 GLY 47 HA3 -0.02 0.15 0.64 -0.51 4.01 4.27 1jpcA1 LEU 48 H -0.02 0.36 -0.48 -0.55 8.37 7.68 1jpcA1 LEU 48 HA -0.01 0.07 0.41 -0.75 4.35 4.06 1jpcA1 LEU 48 HB2 -0.01 0.09 0.01 -0.04 1.64 1.69 1jpcA1 LEU 48 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.64 1jpcA1 LEU 48 HG -0.02 0.01 -0.16 -0.04 1.64 1.42 1jpcA1 LEU 48 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 1jpcA1 LEU 48 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1jpcA1 SER 49 H -0.01 0.19 -0.36 -0.55 8.46 7.73 1jpcA1 SER 49 HA 0.01 0.09 0.31 -0.75 4.49 4.14 1jpcA1 SER 49 HB2 0.00 -0.04 -0.35 -0.04 3.95 3.52 1jpcA1 SER 49 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 1jpcA1 ARG 50 H 0.02 0.26 0.18 -0.55 8.46 8.36 1jpcA1 ARG 50 HA 0.02 0.28 0.95 -0.75 4.34 4.83 1jpcA1 ARG 50 HB2 0.02 -0.03 0.04 -0.04 1.90 1.89 1jpcA1 ARG 50 HB3 0.02 0.02 0.02 -0.04 1.80 1.83 1jpcA1 ARG 50 HG2 0.01 0.05 -0.04 -0.04 1.67 1.64 1jpcA1 ARG 50 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.63 1jpcA1 ARG 50 HD2 0.02 -0.03 0.08 -0.04 3.22 3.25 1jpcA1 ARG 50 HD3 0.02 0.24 0.21 -0.04 3.22 3.65 1jpcA1 SER 51 H 0.03 0.38 0.30 -0.55 8.46 8.63 1jpcA1 SER 51 HA 0.06 -0.00 0.45 -0.75 4.49 4.24 1jpcA1 SER 51 HB2 0.07 0.10 0.01 -0.04 3.95 4.09 1jpcA1 SER 51 HB3 0.07 0.00 0.18 -0.04 3.93 4.14 1jpcA1 CYS 52 H 0.04 -0.02 -0.09 -0.55 8.50 7.89 1jpcA1 CYS 52 HA 0.03 0.24 0.68 -0.75 4.58 4.77 1jpcA1 CYS 52 HB2 -0.00 -0.11 -0.09 -0.04 2.97 2.73 1jpcA1 CYS 52 HB3 -0.06 0.04 -0.07 -0.04 2.97 2.84 1jpcA1 PHE 53 H -0.30 0.51 0.32 -0.55 8.34 8.32 1jpcA1 PHE 53 HA 0.05 0.24 0.78 -0.75 4.62 4.94 1jpcA1 PHE 53 HB2 0.07 0.01 -0.04 -0.04 3.15 3.15 1jpcA1 PHE 53 HB3 0.06 -0.02 -0.06 -0.04 3.06 2.99 1jpcA1 PHE 53 HD2 0.11 0.04 -0.27 -0.04 7.28 7.12 1jpcA1 PHE 53 HE2 0.06 0.02 -0.13 -0.04 7.38 7.29 1jpcA1 PHE 53 HZ -0.14 0.01 -0.07 -0.04 7.32 7.07 1jpcA1 LEU 54 H 0.22 0.69 0.28 -0.55 8.37 9.01 1jpcA1 LEU 54 HA 0.10 0.22 0.95 -0.75 4.35 4.86 1jpcA1 LEU 54 HB2 0.05 -0.01 -0.06 -0.04 1.64 1.58 1jpcA1 LEU 54 HB3 0.11 -0.04 0.13 -0.04 1.64 1.80 1jpcA1 LEU 54 HG 0.16 -0.01 -0.38 -0.04 1.64 1.37 1jpcA1 LEU 54 HD13 0.16 0.01 -0.26 -0.04 0.93 0.80 1jpcA1 LEU 54 HD23 0.11 -0.00 -0.20 -0.04 0.89 0.75 1jpcA1 SER 55 H 0.16 0.65 0.28 -0.55 8.46 9.00 1jpcA1 SER 55 HA 0.22 0.32 1.08 -0.75 4.49 5.35 1jpcA1 MET 56 H 0.15 0.64 0.15 -0.55 8.47 8.87 1jpcA1 MET 56 HA 0.09 0.08 0.66 -0.75 4.52 4.60 1jpcA1 MET 56 HB2 0.12 -0.01 -0.13 -0.04 2.15 2.08 1jpcA1 MET 56 HB3 0.13 0.11 -0.03 -0.04 2.03 2.19 1jpcA1 MET 56 HG2 0.11 0.11 -0.42 -0.04 2.63 2.38 1jpcA1 MET 56 HG3 0.12 -0.05 -0.36 -0.04 2.56 2.22 1jpcA1 MET 56 HE3 -0.04 0.01 -0.40 -0.04 2.10 1.63 1jpcA1 GLN 57 H 0.05 0.73 0.12 -0.55 8.47 8.82 1jpcA1 GLN 57 HA 0.09 0.13 0.65 -0.75 4.36 4.48 1jpcA1 GLN 57 HB2 0.01 -0.16 0.07 -0.04 2.15 2.03 1jpcA1 GLN 57 HB3 0.06 -0.06 0.10 -0.04 2.02 2.08 1jpcA1 GLN 57 HG2 0.16 0.02 -0.08 -0.04 2.40 2.46 1jpcA1 GLN 57 HG3 0.11 0.21 -0.03 -0.04 2.39 2.63 1jpcA1 GLN 57 HE21 0.06 0.05 -0.05 -0.04 6.97 6.98 1jpcA1 GLN 57 HE22 0.02 -0.17 -0.03 -0.04 7.69 7.47 1jpcA1 THR 58 H 0.08 0.21 0.18 -0.55 8.28 8.20 1jpcA1 THR 58 HA 0.20 0.16 0.47 -0.75 4.39 4.46 1jpcA1 THR 58 HB 0.10 0.05 0.20 -0.04 4.32 4.63 1jpcA1 THR 58 HG23 0.08 0.02 0.04 -0.04 1.22 1.32 1jpcA1 ASP 59 H 0.01 -0.02 -0.39 -0.55 8.40 7.46 1jpcA1 ASP 59 HA 0.08 0.37 0.62 -0.75 4.63 4.95 1jpcA1 ASP 59 HB2 -0.00 0.10 0.07 -0.04 2.71 2.83 1jpcA1 ASP 59 HB3 0.02 0.03 -0.02 -0.04 2.70 2.69 1jpcA1 GLY 60 H -0.31 0.33 -0.48 -0.55 8.43 7.42 1jpcA1 GLY 60 HA2 -1.28 0.02 0.09 -0.51 4.01 2.32 1jpcA1 GLY 60 HA3 -1.14 0.22 0.30 -0.51 4.01 2.88 1jpcA1 ASN 61 H -0.16 -0.03 -0.37 -0.55 8.53 7.42 1jpcA1 ASN 61 HA -0.14 0.11 0.70 -0.75 4.76 4.68 1jpcA1 ASN 61 HB2 -0.09 0.03 -0.13 -0.04 2.88 2.65 1jpcA1 ASN 61 HB3 -0.06 0.02 -0.04 -0.04 2.79 2.67 1jpcA1 ASN 61 HD21 -0.14 0.03 -0.02 -0.04 7.03 6.86 1jpcA1 ASN 61 HD22 -0.07 0.08 -0.06 -0.04 7.74 7.64 1jpcA1 LEU 62 H -0.08 0.11 0.15 -0.55 8.37 8.00 1jpcA1 LEU 62 HA 0.07 0.30 0.86 -0.75 4.35 4.83 1jpcA1 LEU 62 HB2 0.08 0.05 0.00 -0.04 1.64 1.73 1jpcA1 LEU 62 HB3 0.15 -0.09 0.16 -0.04 1.64 1.82 1jpcA1 LEU 62 HG 0.36 0.00 -0.26 -0.04 1.64 1.70 1jpcA1 LEU 62 HD13 0.17 0.04 -0.20 -0.04 0.93 0.90 1jpcA1 LEU 62 HD23 0.36 0.01 -0.15 -0.04 0.89 1.07 1jpcA1 VAL 63 H 0.05 0.70 0.30 -0.55 8.24 8.74 1jpcA1 VAL 63 HA -0.07 0.25 1.18 -0.75 4.13 4.74 1jpcA1 VAL 63 HB -0.36 -0.01 0.02 -0.04 2.12 1.73 1jpcA1 VAL 63 HG13 -0.75 0.04 -0.13 -0.04 0.97 0.08 1jpcA1 VAL 63 HG23 -0.11 -0.01 -0.29 -0.04 0.95 0.50 1jpcA1 VAL 64 H 0.05 0.60 0.29 -0.55 8.24 8.63 1jpcA1 VAL 64 HA -0.07 0.23 0.88 -0.75 4.13 4.41 1jpcA1 VAL 64 HB 0.12 -0.09 0.18 -0.04 2.12 2.29 1jpcA1 VAL 64 HG13 -0.05 0.03 -0.22 -0.04 0.97 0.69 1jpcA1 VAL 64 HG23 0.11 -0.01 -0.13 -0.04 0.95 0.87 1jpcA1 TYR 65 H -0.38 0.66 0.33 -0.55 8.29 8.35 1jpcA1 TYR 65 HA -0.21 0.22 0.97 -0.75 4.56 4.79 1jpcA1 TYR 65 HB2 -1.75 -0.01 0.05 -0.04 3.06 1.31 1jpcA1 TYR 65 HB3 -0.55 0.11 -0.08 -0.04 2.98 2.42 1jpcA1 TYR 65 HD2 -0.10 0.00 -0.45 -0.04 7.15 6.56 1jpcA1 TYR 65 HE2 0.03 0.00 -0.12 -0.04 6.85 6.72 1jpcA1 ASN 66 H 0.02 0.39 0.20 -0.55 8.53 8.59 1jpcA1 ASN 66 HA -0.01 0.18 0.67 -0.75 4.76 4.84 1jpcA1 ASN 66 HB2 0.03 0.05 0.15 -0.04 2.88 3.07 1jpcA1 ASN 66 HB3 0.01 0.05 0.03 -0.04 2.79 2.84 1jpcA1 ASN 66 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 1jpcA1 ASN 66 HD22 0.02 0.10 0.02 -0.04 7.74 7.85 1jpcA1 PRO 67 HA 0.22 0.11 0.46 -0.51 4.44 4.72 1jpcA1 PRO 67 HB2 0.06 -0.03 0.10 -0.04 2.28 2.37 1jpcA1 PRO 67 HB3 0.08 0.02 0.12 -0.04 2.02 2.21 1jpcA1 PRO 67 HG2 0.06 -0.00 0.12 -0.04 2.03 2.17 1jpcA1 PRO 67 HG3 0.12 0.21 0.17 -0.04 2.03 2.48 1jpcA1 PRO 67 HD2 0.05 -0.01 0.23 -0.04 3.68 3.92 1jpcA1 PRO 67 HD3 0.06 0.24 0.13 -0.04 3.65 4.04 1jpcA1 SER 68 H 0.06 0.09 -0.27 -0.55 8.46 7.80 1jpcA1 SER 68 HA 0.05 0.13 0.40 -0.75 4.49 4.31 1jpcA1 SER 68 HB2 0.04 -0.03 -0.00 -0.04 3.95 3.91 1jpcA1 SER 68 HB3 0.03 0.04 0.12 -0.04 3.93 4.08 1jpcA1 ASN 69 H 0.09 0.46 -0.86 -0.55 8.53 7.67 1jpcA1 ASN 69 HA 0.00 0.06 0.21 -0.75 4.76 4.27 1jpcA1 ASN 69 HB2 -0.00 0.12 -0.16 -0.04 2.88 2.79 1jpcA1 ASN 69 HB3 -0.12 -0.07 0.17 -0.04 2.79 2.73 1jpcA1 ASN 69 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.96 1jpcA1 ASN 69 HD22 0.01 -0.01 -0.11 -0.04 7.74 7.59 1jpcA1 LYS 70 H 0.09 -0.02 -0.26 -0.55 8.42 7.67 1jpcA1 LYS 70 HA 0.11 0.23 0.77 -0.75 4.32 4.67 1jpcA1 LYS 70 HB2 0.05 -0.07 -0.03 -0.04 1.87 1.77 1jpcA1 LYS 70 HB3 0.04 0.08 0.00 -0.04 1.79 1.87 1jpcA1 LYS 70 HG2 0.04 -0.11 -0.25 -0.04 1.46 1.11 1jpcA1 LYS 70 HG3 0.03 -0.01 -0.05 -0.04 1.46 1.39 1jpcA1 LYS 70 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1jpcA1 LYS 70 HD3 0.04 0.10 -0.23 -0.04 1.68 1.55 1jpcA1 LYS 70 HE2 0.03 0.15 -0.01 -0.04 2.99 3.11 1jpcA1 LYS 70 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.88 1jpcA1 PRO 71 HA -0.23 0.15 0.64 -0.51 4.44 4.48 1jpcA1 PRO 71 HB2 -0.13 -0.00 -0.07 -0.04 2.28 2.04 1jpcA1 PRO 71 HB3 -0.20 -0.02 0.02 -0.04 2.02 1.78 1jpcA1 PRO 71 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 1jpcA1 PRO 71 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 1jpcA1 PRO 71 HD2 0.09 0.09 0.24 -0.04 3.68 4.06 1jpcA1 PRO 71 HD3 0.27 0.19 0.11 -0.04 3.65 4.18 1jpcA1 ILE 72 H -0.09 0.67 0.43 -0.55 8.25 8.70 1jpcA1 ILE 72 HA 0.01 0.11 0.57 -0.75 4.18 4.11 1jpcA1 ILE 72 HB 0.01 -0.02 0.02 -0.04 1.89 1.86 1jpcA1 ILE 72 HG12 -0.02 0.04 -0.01 -0.04 1.49 1.46 1jpcA1 ILE 72 HG13 -0.01 -0.05 -0.17 -0.04 1.21 0.93 1jpcA1 ILE 72 HG23 0.02 0.00 -0.07 -0.04 0.93 0.84 1jpcA1 ILE 72 HD13 0.01 -0.00 -0.14 -0.04 0.88 0.71 1jpcA1 TRP 73 H 0.05 0.28 0.22 -0.55 7.97 7.97 1jpcA1 TRP 73 HA -0.06 0.16 0.53 -0.75 4.62 4.50 1jpcA1 TRP 73 HB2 -0.06 0.17 -0.10 -0.04 3.23 3.20 1jpcA1 TRP 73 HB3 -0.06 -0.13 -0.02 -0.04 3.23 2.97 1jpcA1 TRP 73 HD1 -0.04 0.11 0.10 -0.04 7.22 7.34 1jpcA1 TRP 73 HE1 0.07 0.03 0.04 -0.04 10.20 10.29 1jpcA1 TRP 73 HE3 0.00 -0.14 -0.36 -0.04 7.59 7.05 1jpcA1 TRP 73 HZ2 0.37 0.04 -0.06 -0.04 7.44 7.74 1jpcA1 TRP 73 HZ3 0.11 -0.06 -0.25 -0.04 7.13 6.89 1jpcA1 TRP 73 HH2 0.17 -0.02 -0.12 -0.04 7.19 7.19 1jpcA1 ALA 74 H -1.16 0.39 0.21 -0.55 8.40 7.29 1jpcA1 ALA 74 HA -0.54 0.30 0.82 -0.75 4.34 4.16 1jpcA1 ALA 74 HB3 -0.33 -0.02 0.01 -0.04 1.41 1.03 1jpcA1 SER 75 H -0.49 0.36 0.30 -0.55 8.46 8.09 1jpcA1 SER 75 HA -0.57 0.19 0.68 -0.75 4.49 4.03 1jpcA1 SER 75 HB2 -0.10 0.09 0.09 -0.04 3.95 4.00 1jpcA1 SER 75 HB3 -0.02 0.04 0.13 -0.04 3.93 4.04 1jpcA1 ASN 76 H -0.30 -0.04 -0.09 -0.55 8.53 7.55 1jpcA1 ASN 76 HA -0.16 -0.04 0.27 -0.75 4.76 4.07 1jpcA1 ASN 76 HB2 -0.15 0.26 0.14 -0.04 2.88 3.09 1jpcA1 ASN 76 HB3 -0.12 0.01 0.19 -0.04 2.79 2.83 1jpcA1 ASN 76 HD21 -0.22 -0.01 -0.07 -0.04 7.03 6.69 1jpcA1 ASN 76 HD22 -0.18 0.07 -0.12 -0.04 7.74 7.47 1jpcA1 THR 77 H -0.15 -0.11 -0.11 -0.55 8.28 7.36 1jpcA1 THR 77 HA -0.08 0.27 0.77 -0.75 4.39 4.59 1jpcA1 THR 77 HB -0.10 0.05 0.11 -0.04 4.32 4.33 1jpcA1 THR 77 HG23 -0.08 0.04 -0.15 -0.04 1.22 0.99 1jpcA1 GLY 78 H -0.11 -0.11 -0.20 -0.55 8.43 7.47 1jpcA1 GLY 78 HA2 -0.12 0.15 0.15 -0.51 4.01 3.68 1jpcA1 GLY 78 HA3 -0.07 -0.07 0.17 -0.51 4.01 3.52 1jpcA1 GLY 79 H -0.05 0.43 0.13 -0.55 8.43 8.40 1jpcA1 GLY 79 HA2 -0.00 0.00 0.31 -0.51 4.01 3.81 1jpcA1 GLY 79 HA3 0.01 0.03 0.41 -0.51 4.01 3.94 1jpcA1 GLN 80 H 0.08 0.14 0.06 -0.55 8.47 8.20 1jpcA1 GLN 80 HA 0.06 0.02 0.44 -0.75 4.36 4.13 1jpcA1 GLN 80 HB2 0.07 -0.00 0.10 -0.04 2.15 2.27 1jpcA1 GLN 80 HB3 0.15 -0.01 -0.01 -0.04 2.02 2.12 1jpcA1 GLN 80 HG2 0.06 0.11 -0.16 -0.04 2.40 2.37 1jpcA1 GLN 80 HG3 0.05 -0.04 0.08 -0.04 2.39 2.43 1jpcA1 GLN 80 HE21 0.02 -0.01 0.01 -0.04 6.97 6.94 1jpcA1 GLN 80 HE22 0.02 0.03 0.02 -0.04 7.69 7.72 1jpcA1 ASN 81 H 0.07 0.09 0.20 -0.55 8.53 8.34 1jpcA1 ASN 81 HA 0.15 0.25 0.78 -0.75 4.76 5.18 1jpcA1 ASN 81 HB2 0.05 -0.00 0.13 -0.04 2.88 3.02 1jpcA1 ASN 81 HB3 0.05 -0.03 0.13 -0.04 2.79 2.90 1jpcA1 ASN 81 HD21 0.05 -0.08 -0.08 -0.04 7.03 6.89 1jpcA1 ASN 81 HD22 0.05 -0.00 -0.09 -0.04 7.74 7.66 1jpcA1 GLY 82 H 0.22 0.73 0.34 -0.55 8.43 9.17 1jpcA1 GLY 82 HA2 -0.00 0.04 0.35 -0.51 4.01 3.88 1jpcA1 GLY 82 HA3 -0.08 -0.00 0.44 -0.51 4.01 3.85 1jpcA1 ASN 83 H -0.20 0.10 0.22 -0.55 8.53 8.10 1jpcA1 ASN 83 HA 0.04 0.19 0.99 -0.75 4.76 5.22 1jpcA1 ASN 83 HB2 -0.08 -0.14 0.19 -0.04 2.88 2.81 1jpcA1 ASN 83 HB3 0.00 0.06 0.06 -0.04 2.79 2.87 1jpcA1 ASN 83 HD21 -0.06 0.06 -0.03 -0.04 7.03 6.96 1jpcA1 ASN 83 HD22 -0.07 -0.05 0.05 -0.04 7.74 7.63 1jpcA1 TYR 84 H 0.20 0.20 0.26 -0.55 8.29 8.40 1jpcA1 TYR 84 HA 0.06 0.26 0.95 -0.75 4.56 5.08 1jpcA1 TYR 84 HB2 0.05 -0.04 -0.08 -0.04 3.06 2.95 1jpcA1 TYR 84 HB3 0.04 0.09 -0.01 -0.04 2.98 3.07 1jpcA1 TYR 84 HD2 0.04 0.05 -0.31 -0.04 7.15 6.88 1jpcA1 TYR 84 HE2 0.02 0.15 -0.28 -0.04 6.85 6.71 1jpcA1 VAL 85 H 0.20 0.63 0.34 -0.55 8.24 8.86 1jpcA1 VAL 85 HA 0.02 0.22 0.91 -0.75 4.13 4.53 1jpcA1 VAL 85 HB -0.15 0.02 -0.06 -0.04 2.12 1.89 1jpcA1 VAL 85 HG13 -0.08 -0.02 -0.19 -0.04 0.97 0.64 1jpcA1 VAL 85 HG23 0.07 -0.00 -0.05 -0.04 0.95 0.93 1jpcA1 CYS 86 H -0.01 0.69 0.27 -0.55 8.50 8.90 1jpcA1 CYS 86 HA 0.02 0.24 0.89 -0.75 4.58 4.98 1jpcA1 CYS 86 HB2 0.06 -0.03 -0.05 -0.04 2.97 2.91 1jpcA1 CYS 86 HB3 0.06 -0.03 0.14 -0.04 2.97 3.10 1jpcA1 ILE 87 H 0.00 0.80 0.26 -0.55 8.25 8.76 1jpcA1 ILE 87 HA -0.03 0.33 1.19 -0.75 4.18 4.91 1jpcA1 ILE 87 HB 0.07 -0.06 0.03 -0.04 1.89 1.90 1jpcA1 ILE 87 HG12 -0.06 0.01 -0.19 -0.04 1.49 1.21 1jpcA1 ILE 87 HG13 0.06 -0.04 -0.32 -0.04 1.21 0.88 1jpcA1 ILE 87 HG23 -0.04 0.00 -0.28 -0.04 0.93 0.57 1jpcA1 ILE 87 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 1jpcA1 LEU 88 H -0.01 0.72 0.22 -0.55 8.37 8.76 1jpcA1 LEU 88 HA -0.16 0.09 0.71 -0.75 4.35 4.23 1jpcA1 LEU 88 HB2 -0.00 -0.04 -0.04 -0.04 1.64 1.51 1jpcA1 LEU 88 HB3 0.09 0.04 0.13 -0.04 1.64 1.87 1jpcA1 LEU 88 HG 0.23 -0.01 -0.25 -0.04 1.64 1.56 1jpcA1 LEU 88 HD13 0.01 0.02 -0.23 -0.04 0.93 0.68 1jpcA1 LEU 88 HD23 0.27 -0.02 -0.41 -0.04 0.89 0.70 1jpcA1 GLN 89 H -0.12 0.72 0.13 -0.55 8.47 8.66 1jpcA1 GLN 89 HA -0.17 0.12 0.53 -0.75 4.36 4.10 1jpcA1 GLN 89 HB2 -0.09 -0.14 0.00 -0.04 2.15 1.88 1jpcA1 GLN 89 HB3 -0.08 -0.09 0.08 -0.04 2.02 1.89 1jpcA1 GLN 89 HG2 -0.01 -0.02 -0.13 -0.04 2.40 2.20 1jpcA1 GLN 89 HG3 -0.06 0.25 -0.06 -0.04 2.39 2.47 1jpcA1 GLN 89 HE21 0.02 0.04 -0.07 -0.04 6.97 6.93 1jpcA1 GLN 89 HE22 -0.04 -0.12 -0.06 -0.04 7.69 7.43 1jpcA1 LYS 90 H -0.28 0.16 0.15 -0.55 8.42 7.89 1jpcA1 LYS 90 HA -0.45 0.14 0.38 -0.75 4.32 3.63 1jpcA1 LYS 90 HB2 -0.01 0.04 0.10 -0.04 1.87 1.95 1jpcA1 LYS 90 HB3 -0.48 0.03 0.13 -0.04 1.79 1.42 1jpcA1 LYS 90 HG2 -0.12 -0.08 0.09 -0.04 1.46 1.32 1jpcA1 LYS 90 HG3 -0.03 0.04 -0.13 -0.04 1.46 1.30 1jpcA1 LYS 90 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 1jpcA1 LYS 90 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 1jpcA1 LYS 90 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1jpcA1 LYS 90 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1jpcA1 ASP 91 H -0.06 0.01 -0.36 -0.55 8.40 7.44 1jpcA1 ASP 91 HA 0.05 0.21 0.65 -0.75 4.63 4.79 1jpcA1 ASP 91 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 1jpcA1 ASP 91 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 1jpcA1 ARG 92 H -0.03 0.42 -0.58 -0.55 8.46 7.72 1jpcA1 ARG 92 HA -0.59 0.10 0.17 -0.75 4.34 3.27 1jpcA1 ARG 92 HB2 -0.68 -0.02 -0.28 -0.04 1.90 0.88 1jpcA1 ARG 92 HB3 -0.35 0.12 0.10 -0.04 1.80 1.63 1jpcA1 ARG 92 HG2 -0.55 -0.03 0.08 -0.04 1.67 1.14 1jpcA1 ARG 92 HG3 -1.94 -0.01 -0.01 -0.04 1.67 -0.33 1jpcA1 ARG 92 HD2 -0.33 -0.03 -0.06 -0.04 3.22 2.76 1jpcA1 ARG 92 HD3 -0.43 -0.01 -0.05 -0.04 3.22 2.68 1jpcA1 ASN 93 H -0.16 -0.08 -0.42 -0.55 8.53 7.33 1jpcA1 ASN 93 HA -0.24 0.18 0.65 -0.75 4.76 4.60 1jpcA1 ASN 93 HB2 -0.12 0.03 -0.08 -0.04 2.88 2.66 1jpcA1 ASN 93 HB3 -0.13 -0.08 -0.11 -0.04 2.79 2.44 1jpcA1 ASN 93 HD21 -0.12 0.03 -0.04 -0.04 7.03 6.86 1jpcA1 ASN 93 HD22 -0.09 -0.05 -0.07 -0.04 7.74 7.49 1jpcA1 VAL 94 H -0.37 0.25 0.10 -0.55 8.24 7.67 1jpcA1 VAL 94 HA -0.31 0.31 0.93 -0.75 4.13 4.31 1jpcA1 VAL 94 HB -0.71 -0.02 0.09 -0.04 2.12 1.45 1jpcA1 VAL 94 HG13 -0.76 -0.01 -0.25 -0.04 0.97 -0.09 1jpcA1 VAL 94 HG23 -0.78 0.01 -0.16 -0.04 0.95 -0.02 1jpcA1 VAL 95 H -0.15 0.61 0.22 -0.55 8.24 8.37 1jpcA1 VAL 95 HA -0.23 0.20 0.95 -0.75 4.13 4.30 1jpcA1 VAL 95 HB -0.11 -0.05 -0.05 -0.04 2.12 1.87 1jpcA1 VAL 95 HG13 -0.67 0.03 -0.11 -0.04 0.97 0.18 1jpcA1 VAL 95 HG23 -0.15 0.01 -0.34 -0.04 0.95 0.43 1jpcA1 ILE 96 H -0.21 0.22 0.17 -0.55 8.25 7.88 1jpcA1 ILE 96 HA 0.00 0.30 1.10 -0.75 4.18 4.82 1jpcA1 ILE 96 HB -0.08 -0.00 0.16 -0.04 1.89 1.92 1jpcA1 ILE 96 HG12 0.01 0.00 -0.07 -0.04 1.49 1.39 1jpcA1 ILE 96 HG13 -0.05 -0.06 -0.14 -0.04 1.21 0.92 1jpcA1 ILE 96 HG23 0.02 0.03 -0.17 -0.04 0.93 0.76 1jpcA1 ILE 96 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 1jpcA1 TYR 97 H 0.21 0.54 0.34 -0.55 8.29 8.83 1jpcA1 TYR 97 HA 0.05 0.22 0.95 -0.75 4.56 5.02 1jpcA1 TYR 97 HB2 0.01 -0.06 0.03 -0.04 3.06 3.00 1jpcA1 TYR 97 HB3 0.01 0.02 0.01 -0.04 2.98 2.98 1jpcA1 TYR 97 HD2 -0.02 0.03 -0.10 -0.04 7.15 7.02 1jpcA1 TYR 97 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.68 1jpcA1 GLY 98 H 0.17 0.29 0.18 -0.55 8.43 8.52 1jpcA1 GLY 98 HA2 -0.07 0.00 0.32 -0.51 4.01 3.76 1jpcA1 GLY 98 HA3 -0.11 0.07 0.52 -0.51 4.01 3.98 1jpcA1 THR 99 H -0.08 0.06 0.07 -0.55 8.28 7.79 1jpcA1 THR 99 HA -0.52 0.33 0.47 -0.75 4.39 3.93 1jpcA1 THR 99 HB -0.21 -0.19 0.26 -0.04 4.32 4.14 1jpcA1 THR 99 HG23 -0.49 0.03 -0.12 -0.04 1.22 0.60 1jpcA1 ASP 100 H -0.14 0.06 0.22 -0.55 8.40 7.99 1jpcA1 ASP 100 HA -0.01 0.04 0.52 -0.75 4.63 4.44 1jpcA1 ASP 100 HB2 -0.02 0.01 0.01 -0.04 2.71 2.67 1jpcA1 ASP 100 HB3 -0.04 0.01 0.10 -0.04 2.70 2.74 1jpcA1 ARG 101 H 0.07 0.06 0.24 -0.55 8.46 8.27 1jpcA1 ARG 101 HA 0.05 0.23 0.91 -0.75 4.34 4.77 1jpcA1 ARG 101 HB2 0.10 -0.03 0.06 -0.04 1.90 1.99 1jpcA1 ARG 101 HB3 0.08 0.00 0.07 -0.04 1.80 1.92 1jpcA1 ARG 101 HG2 0.04 0.08 -0.10 -0.04 1.67 1.64 1jpcA1 ARG 101 HG3 0.04 -0.02 -0.03 -0.04 1.67 1.62 1jpcA1 ARG 101 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.15 1jpcA1 ARG 101 HD3 0.02 0.13 -0.21 -0.04 3.22 3.12 1jpcA1 TRP 102 H 0.17 0.12 0.21 -0.55 7.97 7.92 1jpcA1 TRP 102 HA -0.01 0.14 0.58 -0.75 4.62 4.58 1jpcA1 TRP 102 HB2 -0.01 0.15 -0.22 -0.04 3.23 3.11 1jpcA1 TRP 102 HB3 -0.01 -0.06 -0.08 -0.04 3.23 3.04 1jpcA1 TRP 102 HD1 -0.00 0.05 0.06 -0.04 7.22 7.29 1jpcA1 TRP 102 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 1jpcA1 TRP 102 HE3 -0.01 -0.03 -0.28 -0.04 7.59 7.23 1jpcA1 TRP 102 HZ2 0.00 0.03 -0.06 -0.04 7.44 7.37 1jpcA1 TRP 102 HZ3 -0.00 -0.02 -0.10 -0.04 7.13 6.97 1jpcA1 TRP 102 HH2 0.00 0.00 -0.08 -0.04 7.19 7.08 1jpcA1 ALA 103 H -1.18 0.40 0.19 -0.55 8.40 7.26 1jpcA1 ALA 103 HA -0.56 0.11 0.56 -0.75 4.34 3.70 1jpcA1 ALA 103 HB3 -0.24 0.01 0.00 -0.04 1.41 1.14 1jpcA1 THR 104 H -0.47 0.14 0.15 -0.55 8.28 7.56 1jpcA1 THR 104 HA -0.51 0.19 0.61 -0.75 4.39 3.93 1jpcA1 THR 104 HB -0.08 0.08 0.06 -0.04 4.32 4.34 1jpcA1 THR 104 HG23 0.07 0.02 0.02 -0.04 1.22 1.29 1jpcA1 GLY 105 H -0.21 -0.04 -0.14 -0.55 8.43 7.49 1jpcA1 GLY 105 HA2 0.04 -0.01 0.25 -0.51 4.01 3.78 1jpcA1 GLY 105 HA3 -0.08 0.18 0.38 -0.51 4.01 3.98 1jpcA1 THR 106 H -0.05 -0.05 -0.18 -0.55 8.28 7.45 1jpcA1 THR 106 HA -0.11 0.29 0.68 -0.75 4.39 4.50 1jpcA1 THR 106 HB -0.04 0.03 0.12 -0.04 4.32 4.39 1jpcA1 THR 106 HG23 -0.04 0.04 -0.14 -0.04 1.22 1.03 1jpcA1 HIS 107 H 0.03 0.02 -0.35 -0.55 8.41 7.56 1jpcA1 HIS 107 HA -0.05 0.05 0.46 -0.75 4.63 4.34 1jpcA1 THR 108 H 0.01 0.14 0.08 -0.55 8.28 7.96 1jpcA1 THR 108 HA -0.08 0.19 0.39 -0.75 4.39 4.14 1jpcA1 THR 108 HB -0.02 0.03 0.07 -0.04 4.32 4.35 1jpcA1 THR 108 HG23 -0.03 0.02 0.01 -0.04 1.22 1.18