============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 10 1.000 -9.229 -11.116 25.152 -99.200 -91.000 TYR 11 0.840 -4.792 -2.924 27.755 -99.200 -91.000 TYR 12 0.840 -3.428 -6.560 30.972 -99.200 -91.000 TRP 14 1.040 -1.209 -3.891 23.829 -99.200 -91.000 TRP6 14 1.020 -0.158 -1.888 23.036 -99.200 -91.000 PHE 24 1.000 -3.756 -2.276 8.622 -99.200 -91.000 HIS 47 0.900 1.915 -2.661 -24.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp3A1 ASN 1 HA -0.01 -0.10 0.20 -0.75 4.76 4.09 2jp3A1 ASN 1 HB2 -0.01 0.01 0.07 -0.04 2.88 2.91 2jp3A1 ASN 1 HB3 -0.01 -0.02 -0.06 -0.04 2.79 2.66 2jp3A1 ASN 1 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 2jp3A1 ASN 1 HD22 -0.01 0.01 0.01 -0.04 7.74 7.72 2jp3A1 GLY 2 H -0.01 0.10 -0.03 -0.55 8.43 7.95 2jp3A1 GLY 2 HA2 -0.01 0.13 0.47 -0.51 4.01 4.10 2jp3A1 GLY 2 HA3 -0.01 0.02 0.40 -0.51 4.01 3.92 2jp3A1 PRO 3 HA 0.01 0.09 0.34 -0.51 4.44 4.37 2jp3A1 PRO 3 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 2jp3A1 PRO 3 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 2jp3A1 PRO 3 HG2 -0.00 0.08 0.04 -0.04 2.03 2.11 2jp3A1 PRO 3 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2jp3A1 PRO 3 HD2 -0.01 0.16 0.09 -0.04 3.68 3.88 2jp3A1 PRO 3 HD3 -0.01 0.07 0.07 -0.04 3.65 3.75 2jp3A1 VAL 4 H -0.01 -0.05 -1.03 -0.55 8.24 6.60 2jp3A1 VAL 4 HA -0.03 0.16 0.52 -0.75 4.13 4.03 2jp3A1 VAL 4 HB -0.04 -0.02 -0.00 -0.04 2.12 2.02 2jp3A1 VAL 4 HG13 -0.09 -0.01 -0.06 -0.04 0.97 0.76 2jp3A1 VAL 4 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.85 2jp3A1 ASP 5 H -0.00 0.55 0.00 -0.55 8.40 8.40 2jp3A1 ASP 5 HA 0.05 0.03 0.38 -0.75 4.63 4.34 2jp3A1 ASP 5 HB2 0.06 0.08 -0.47 -0.04 2.71 2.33 2jp3A1 ASP 5 HB3 0.07 0.09 0.21 -0.04 2.70 3.02 2jp3A1 LYS 6 H -0.11 0.40 -1.13 -0.55 8.42 7.02 2jp3A1 LYS 6 HA -0.36 0.08 0.36 -0.75 4.32 3.64 2jp3A1 LYS 6 HB2 -0.28 0.09 0.06 -0.04 1.87 1.69 2jp3A1 LYS 6 HB3 -0.20 -0.01 -0.04 -0.04 1.79 1.50 2jp3A1 LYS 6 HG2 -0.41 0.02 0.10 -0.04 1.46 1.13 2jp3A1 LYS 6 HG3 -1.05 -0.01 0.03 -0.04 1.46 0.40 2jp3A1 LYS 6 HD2 -0.34 0.01 0.02 -0.04 1.69 1.33 2jp3A1 LYS 6 HD3 -0.23 -0.01 0.01 -0.04 1.68 1.42 2jp3A1 LYS 6 HE2 -0.23 0.00 0.01 -0.04 2.99 2.73 2jp3A1 LYS 6 HE3 -0.48 -0.01 0.00 -0.04 2.99 2.46 2jp3A1 GLY 7 H -0.05 -0.14 -1.20 -0.55 8.43 6.50 2jp3A1 GLY 7 HA2 -0.04 0.14 0.57 -0.51 4.01 4.17 2jp3A1 GLY 7 HA3 -0.02 -0.02 0.21 -0.51 4.01 3.66 2jp3A1 SER 8 H 0.01 0.10 0.02 -0.55 8.46 8.04 2jp3A1 SER 8 HA 0.02 0.25 0.78 -0.75 4.49 4.79 2jp3A1 SER 8 HB2 0.09 -0.22 0.04 -0.04 3.95 3.81 2jp3A1 SER 8 HB3 0.03 0.08 0.09 -0.04 3.93 4.09 2jp3A1 PRO 9 HA -0.23 0.14 0.41 -0.51 4.44 4.25 2jp3A1 PRO 9 HB2 0.22 0.02 0.03 -0.04 2.28 2.51 2jp3A1 PRO 9 HB3 0.25 0.08 0.13 -0.04 2.02 2.43 2jp3A1 PRO 9 HG2 0.12 0.03 0.05 -0.04 2.03 2.19 2jp3A1 PRO 9 HG3 0.10 0.09 0.09 -0.04 2.03 2.27 2jp3A1 PRO 9 HD2 0.07 0.09 0.23 -0.04 3.68 4.03 2jp3A1 PRO 9 HD3 0.06 0.23 0.21 -0.04 3.65 4.11 2jp3A1 PHE 10 H 0.15 0.12 -0.45 -0.55 8.34 7.61 2jp3A1 PHE 10 HA 0.00 0.08 0.35 -0.75 4.62 4.30 2jp3A1 PHE 10 HB2 0.00 0.01 0.07 -0.04 3.15 3.19 2jp3A1 PHE 10 HB3 -0.00 0.05 -0.03 -0.04 3.06 3.04 2jp3A1 PHE 10 HD2 0.02 0.01 -0.01 -0.04 7.28 7.26 2jp3A1 PHE 10 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 2jp3A1 PHE 10 HZ 0.02 0.01 0.02 -0.04 7.32 7.33 2jp3A1 TYR 11 H -0.18 0.20 -1.06 -0.55 8.29 6.69 2jp3A1 TYR 11 HA -0.09 0.09 0.45 -0.75 4.56 4.25 2jp3A1 TYR 11 HB2 -0.17 0.03 -0.29 -0.04 3.06 2.60 2jp3A1 TYR 11 HB3 -0.44 0.20 0.07 -0.04 2.98 2.77 2jp3A1 TYR 11 HD2 -0.43 0.03 -0.03 -0.04 7.15 6.68 2jp3A1 TYR 11 HE2 -0.22 -0.00 -0.04 -0.04 6.85 6.55 2jp3A1 TYR 12 H -0.93 0.47 -0.04 -0.55 8.29 7.23 2jp3A1 TYR 12 HA -0.75 0.05 0.39 -0.75 4.56 3.50 2jp3A1 TYR 12 HB2 -0.15 0.05 0.03 -0.04 3.06 2.95 2jp3A1 TYR 12 HB3 -0.13 -0.03 0.17 -0.04 2.98 2.95 2jp3A1 TYR 12 HD2 -0.22 -0.00 0.07 -0.04 7.15 6.95 2jp3A1 TYR 12 HE2 0.13 -0.02 0.05 -0.04 6.85 6.97 2jp3A1 ASP 13 H -0.33 0.21 -1.39 -0.55 8.40 6.34 2jp3A1 ASP 13 HA -0.17 0.06 0.47 -0.75 4.63 4.24 2jp3A1 ASP 13 HB2 -1.03 -0.01 0.05 -0.04 2.71 1.68 2jp3A1 ASP 13 HB3 -0.57 0.16 0.05 -0.04 2.70 2.31 2jp3A1 TRP 14 H 0.21 0.29 -0.65 -0.55 7.97 7.28 2jp3A1 TRP 14 HA -0.07 0.09 0.51 -0.75 4.62 4.40 2jp3A1 TRP 14 HB2 0.01 -0.02 0.10 -0.04 3.23 3.27 2jp3A1 TRP 14 HB3 -0.09 0.24 0.14 -0.04 3.23 3.48 2jp3A1 TRP 14 HD1 -0.25 0.07 -0.00 -0.04 7.22 7.00 2jp3A1 TRP 14 HE1 -0.07 0.02 0.01 -0.04 10.20 10.12 2jp3A1 TRP 14 HE3 0.04 0.00 -0.04 -0.04 7.59 7.55 2jp3A1 TRP 14 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 2jp3A1 TRP 14 HZ3 0.02 0.02 -0.04 -0.04 7.13 7.09 2jp3A1 TRP 14 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 2jp3A1 GLU 15 H -0.13 0.37 -0.22 -0.55 8.60 8.07 2jp3A1 GLU 15 HA -1.03 0.04 0.32 -0.75 4.29 2.87 2jp3A1 GLU 15 HB2 -0.19 0.01 -0.07 -0.04 2.09 1.79 2jp3A1 GLU 15 HB3 -0.24 0.01 0.12 -0.04 1.99 1.84 2jp3A1 GLU 15 HG2 0.05 0.02 0.18 -0.04 2.34 2.55 2jp3A1 GLU 15 HG3 -0.07 -0.06 0.11 -0.04 2.34 2.28 2jp3A1 SER 16 H -0.19 0.27 -1.02 -0.55 8.46 6.96 2jp3A1 SER 16 HA -0.13 -0.02 0.43 -0.75 4.49 4.03 2jp3A1 SER 16 HB2 -0.06 0.08 0.08 -0.04 3.95 4.02 2jp3A1 SER 16 HB3 -0.05 -0.04 0.05 -0.04 3.93 3.85 2jp3A1 LEU 17 H -0.20 0.85 0.07 -0.55 8.37 8.55 2jp3A1 LEU 17 HA -0.11 0.02 0.34 -0.75 4.35 3.85 2jp3A1 LEU 17 HB2 -0.03 -0.01 0.13 -0.04 1.64 1.68 2jp3A1 LEU 17 HB3 -0.10 0.19 0.18 -0.04 1.64 1.87 2jp3A1 LEU 17 HG -0.11 -0.03 -0.03 -0.04 1.64 1.43 2jp3A1 LEU 17 HD13 0.17 -0.00 -0.01 -0.04 0.93 1.05 2jp3A1 LEU 17 HD23 -0.50 -0.02 -0.28 -0.04 0.89 0.06 2jp3A1 GLN 18 H -0.35 0.29 -0.89 -0.55 8.47 6.97 2jp3A1 GLN 18 HA -0.20 0.13 0.66 -0.75 4.36 4.20 2jp3A1 GLN 18 HB2 -0.51 -0.03 0.07 -0.04 2.15 1.64 2jp3A1 GLN 18 HB3 -0.28 0.03 0.27 -0.04 2.02 2.00 2jp3A1 GLN 18 HG2 -0.14 -0.02 -0.13 -0.04 2.40 2.08 2jp3A1 GLN 18 HG3 -0.18 0.00 0.02 -0.04 2.39 2.20 2jp3A1 GLN 18 HE21 -0.24 -0.00 -0.01 -0.04 6.97 6.68 2jp3A1 GLN 18 HE22 -0.12 0.00 0.01 -0.04 7.69 7.54 2jp3A1 LEU 19 H -0.17 0.42 0.21 -0.55 8.37 8.28 2jp3A1 LEU 19 HA -0.07 0.05 0.42 -0.75 4.35 3.99 2jp3A1 LEU 19 HB2 -0.08 0.00 0.16 -0.04 1.64 1.68 2jp3A1 LEU 19 HB3 -0.05 0.01 0.06 -0.04 1.64 1.62 2jp3A1 LEU 19 HG -0.11 -0.03 0.13 -0.04 1.64 1.59 2jp3A1 LEU 19 HD13 -0.09 0.02 -0.01 -0.04 0.93 0.81 2jp3A1 LEU 19 HD23 -0.05 0.00 0.04 -0.04 0.89 0.85 2jp3A1 GLY 20 H -0.08 0.63 -0.11 -0.55 8.43 8.32 2jp3A1 GLY 20 HA2 0.01 0.02 0.49 -0.51 4.01 4.02 2jp3A1 GLY 20 HA3 -0.01 0.10 0.26 -0.51 4.01 3.85 2jp3A1 GLY 21 H -0.07 0.17 -0.71 -0.55 8.43 7.28 2jp3A1 GLY 21 HA2 0.00 -0.04 0.43 -0.51 4.01 3.89 2jp3A1 GLY 21 HA3 -0.05 0.21 0.42 -0.51 4.01 4.09 2jp3A1 LEU 22 H -0.01 0.49 -0.22 -0.55 8.37 8.09 2jp3A1 LEU 22 HA 0.02 0.03 0.43 -0.75 4.35 4.08 2jp3A1 LEU 22 HB2 -0.01 0.19 0.15 -0.04 1.64 1.93 2jp3A1 LEU 22 HB3 -0.00 -0.03 0.03 -0.04 1.64 1.59 2jp3A1 LEU 22 HG -0.02 -0.01 0.04 -0.04 1.64 1.61 2jp3A1 LEU 22 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 2jp3A1 LEU 22 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 2jp3A1 ILE 23 H 0.03 0.29 -0.27 -0.55 8.25 7.75 2jp3A1 ILE 23 HA 0.01 0.03 0.50 -0.75 4.18 3.96 2jp3A1 ILE 23 HB 0.04 0.10 0.21 -0.04 1.89 2.20 2jp3A1 ILE 23 HG12 0.00 -0.00 0.03 -0.04 1.49 1.48 2jp3A1 ILE 23 HG13 0.00 -0.03 0.04 -0.04 1.21 1.19 2jp3A1 ILE 23 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 2jp3A1 ILE 23 HD13 -0.00 0.06 0.00 -0.04 0.88 0.91 2jp3A1 PHE 24 H 0.17 0.75 -0.11 -0.55 8.34 8.60 2jp3A1 PHE 24 HA -0.01 -0.03 0.37 -0.75 4.62 4.20 2jp3A1 PHE 24 HB2 -0.01 0.06 0.14 -0.04 3.15 3.30 2jp3A1 PHE 24 HB3 -0.01 0.16 0.18 -0.04 3.06 3.34 2jp3A1 PHE 24 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.21 2jp3A1 PHE 24 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 2jp3A1 PHE 24 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 2jp3A1 GLY 25 H 0.13 0.45 -0.29 -0.55 8.43 8.18 2jp3A1 GLY 25 HA2 -0.01 0.01 0.44 -0.51 4.01 3.94 2jp3A1 GLY 25 HA3 0.03 0.10 0.31 -0.51 4.01 3.95 2jp3A1 GLY 26 H -0.01 0.34 -0.14 -0.55 8.43 8.08 2jp3A1 GLY 26 HA2 -0.03 -0.00 0.44 -0.51 4.01 3.91 2jp3A1 GLY 26 HA3 -0.02 0.05 0.36 -0.51 4.01 3.89 2jp3A1 LEU 27 H -0.09 0.81 -0.19 -0.55 8.37 8.35 2jp3A1 LEU 27 HA -0.08 0.01 0.49 -0.75 4.35 4.02 2jp3A1 LEU 27 HB2 -0.08 0.00 0.02 -0.04 1.64 1.55 2jp3A1 LEU 27 HB3 -0.28 0.11 0.16 -0.04 1.64 1.59 2jp3A1 LEU 27 HG -0.14 -0.02 -0.17 -0.04 1.64 1.27 2jp3A1 LEU 27 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.83 2jp3A1 LEU 27 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 2jp3A1 LEU 28 H -0.30 0.84 0.08 -0.55 8.37 8.43 2jp3A1 LEU 28 HA -0.22 -0.01 0.37 -0.75 4.35 3.75 2jp3A1 LEU 28 HB2 -0.32 -0.04 0.12 -0.04 1.64 1.37 2jp3A1 LEU 28 HB3 -0.23 0.15 0.27 -0.04 1.64 1.79 2jp3A1 LEU 28 HG -0.07 0.04 -0.18 -0.04 1.64 1.39 2jp3A1 LEU 28 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.72 2jp3A1 LEU 28 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 2jp3A1 CYS 29 H -0.09 0.58 -0.31 -0.55 8.50 8.13 2jp3A1 CYS 29 HA -0.04 -0.01 0.43 -0.75 4.58 4.21 2jp3A1 CYS 29 HB2 -0.04 0.18 0.21 -0.04 2.97 3.28 2jp3A1 CYS 29 HB3 -0.03 -0.02 0.03 -0.04 2.97 2.91 2jp3A1 ILE 30 H -0.06 0.55 -0.05 -0.55 8.25 8.14 2jp3A1 ILE 30 HA -0.03 -0.05 0.39 -0.75 4.18 3.74 2jp3A1 ILE 30 HB -0.05 0.19 0.26 -0.04 1.89 2.24 2jp3A1 ILE 30 HG12 -0.03 -0.00 0.13 -0.04 1.49 1.55 2jp3A1 ILE 30 HG13 -0.03 -0.01 0.07 -0.04 1.21 1.19 2jp3A1 ILE 30 HG23 -0.03 -0.03 -0.06 -0.04 0.93 0.77 2jp3A1 ILE 30 HD13 -0.02 -0.02 0.06 -0.04 0.88 0.86 2jp3A1 ALA 31 H -0.07 0.43 -0.73 -0.55 8.40 7.48 2jp3A1 ALA 31 HA -0.04 0.00 0.58 -0.75 4.34 4.13 2jp3A1 ALA 31 HB3 -0.07 0.00 0.08 -0.04 1.41 1.38 2jp3A1 GLY 32 H -0.04 0.48 0.07 -0.55 8.43 8.40 2jp3A1 GLY 32 HA2 -0.02 0.01 0.50 -0.51 4.01 3.99 2jp3A1 GLY 32 HA3 -0.02 0.02 0.40 -0.51 4.01 3.90 2jp3A1 ILE 33 H -0.02 0.59 0.05 -0.55 8.25 8.32 2jp3A1 ILE 33 HA -0.01 0.02 0.39 -0.75 4.18 3.82 2jp3A1 ILE 33 HB -0.01 0.00 0.08 -0.04 1.89 1.91 2jp3A1 ILE 33 HG12 -0.01 0.01 -0.23 -0.04 1.49 1.23 2jp3A1 ILE 33 HG13 -0.01 -0.05 0.04 -0.04 1.21 1.15 2jp3A1 ILE 33 HG23 -0.02 0.04 0.04 -0.04 0.93 0.95 2jp3A1 ILE 33 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 2jp3A1 ALA 34 H -0.02 0.36 -0.42 -0.55 8.40 7.77 2jp3A1 ALA 34 HA -0.01 -0.02 0.37 -0.75 4.34 3.93 2jp3A1 ALA 34 HB3 -0.02 0.06 0.13 -0.04 1.41 1.55 2jp3A1 LEU 35 H -0.01 0.51 -0.17 -0.55 8.37 8.14 2jp3A1 LEU 35 HA -0.01 -0.01 0.39 -0.75 4.35 3.96 2jp3A1 LEU 35 HB2 -0.01 0.15 0.21 -0.04 1.64 1.94 2jp3A1 LEU 35 HB3 -0.01 0.04 0.03 -0.04 1.64 1.65 2jp3A1 LEU 35 HG -0.01 -0.03 0.07 -0.04 1.64 1.64 2jp3A1 LEU 35 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 2jp3A1 LEU 35 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2jp3A1 ALA 36 H -0.01 0.39 -0.37 -0.55 8.40 7.86 2jp3A1 ALA 36 HA -0.00 0.01 0.36 -0.75 4.34 3.95 2jp3A1 ALA 36 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 2jp3A1 LEU 37 H -0.01 0.62 -0.12 -0.55 8.37 8.31 2jp3A1 LEU 37 HA -0.00 -0.06 0.42 -0.75 4.35 3.96 2jp3A1 LEU 37 HB2 -0.01 0.11 0.22 -0.04 1.64 1.93 2jp3A1 LEU 37 HB3 -0.00 0.04 0.07 -0.04 1.64 1.70 2jp3A1 LEU 37 HG -0.00 -0.02 0.08 -0.04 1.64 1.66 2jp3A1 LEU 37 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2jp3A1 LEU 37 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 2jp3A1 SER 38 H -0.00 0.45 -0.40 -0.55 8.46 7.97 2jp3A1 SER 38 HA -0.00 -0.01 0.44 -0.75 4.49 4.17 2jp3A1 SER 38 HB2 -0.00 -0.07 0.18 -0.04 3.95 4.02 2jp3A1 SER 38 HB3 -0.00 -0.02 0.15 -0.04 3.93 4.01 2jp3A1 GLY 39 H -0.00 0.62 -0.78 -0.55 8.43 7.72 2jp3A1 GLY 39 HA2 -0.01 0.08 0.83 -0.51 4.01 4.41 2jp3A1 GLY 39 HA3 -0.00 0.03 0.33 -0.51 4.01 3.86 2jp3A1 LYS 40 H -0.00 0.48 0.12 -0.55 8.42 8.47 2jp3A1 LYS 40 HA 0.01 0.13 0.73 -0.75 4.32 4.43 2jp3A1 LYS 40 HB2 0.00 0.04 0.01 -0.04 1.87 1.88 2jp3A1 LYS 40 HB3 0.00 0.05 0.16 -0.04 1.79 1.96 2jp3A1 LYS 40 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 2jp3A1 LYS 40 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 2jp3A1 LYS 40 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2jp3A1 LYS 40 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 2jp3A1 LYS 40 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 2jp3A1 LYS 40 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 2jp3A1 CYS 41 H -0.00 0.33 0.13 -0.55 8.50 8.41 2jp3A1 CYS 41 HA 0.01 0.09 0.38 -0.75 4.58 4.30 2jp3A1 CYS 41 HB2 -0.00 0.03 0.01 -0.04 2.97 2.96 2jp3A1 CYS 41 HB3 -0.00 0.05 0.13 -0.04 2.97 3.10 2jp3A1 LYS 42 H -0.01 0.11 -0.49 -0.55 8.42 7.47 2jp3A1 LYS 42 HA -0.03 0.14 0.53 -0.75 4.32 4.20 2jp3A1 LYS 42 HB2 -0.04 0.03 0.01 -0.04 1.87 1.83 2jp3A1 LYS 42 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 2jp3A1 LYS 42 HG2 -0.01 -0.14 -0.20 -0.04 1.46 1.06 2jp3A1 LYS 42 HG3 -0.02 0.06 -0.08 -0.04 1.46 1.38 2jp3A1 LYS 42 HD2 -0.01 0.06 0.08 -0.04 1.69 1.77 2jp3A1 LYS 42 HD3 -0.01 0.05 0.11 -0.04 1.68 1.79 2jp3A1 LYS 42 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 2jp3A1 LYS 42 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 2jp3A1 CYS 43 H -0.01 0.25 -0.23 -0.55 8.50 7.96 2jp3A1 CYS 43 HA -0.04 -0.02 0.49 -0.75 4.58 4.26 2jp3A1 CYS 43 HB2 0.01 0.22 0.32 -0.04 2.97 3.47 2jp3A1 CYS 43 HB3 0.04 -0.01 0.06 -0.04 2.97 3.02 2jp3A1 ARG 44 H 0.02 0.26 -0.72 -0.55 8.46 7.46 2jp3A1 ARG 44 HA 0.13 0.06 0.49 -0.75 4.34 4.27 2jp3A1 ARG 44 HB2 0.03 0.19 0.10 -0.04 1.90 2.18 2jp3A1 ARG 44 HB3 0.05 -0.03 0.00 -0.04 1.80 1.78 2jp3A1 ARG 44 HG2 0.03 0.04 -0.04 -0.04 1.67 1.66 2jp3A1 ARG 44 HG3 0.02 -0.08 -0.09 -0.04 1.67 1.48 2jp3A1 ARG 44 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2jp3A1 ARG 44 HD3 0.04 0.02 0.03 -0.04 3.22 3.27 2jp3A1 ARG 45 H -0.02 0.21 -0.16 -0.55 8.46 7.93 2jp3A1 ARG 45 HA 0.12 0.17 0.79 -0.75 4.34 4.67 2jp3A1 ARG 45 HB2 -0.05 0.00 -0.02 -0.04 1.90 1.79 2jp3A1 ARG 45 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 2jp3A1 ARG 45 HG2 0.01 -0.06 -0.04 -0.04 1.67 1.55 2jp3A1 ARG 45 HG3 -0.03 0.09 0.25 -0.04 1.67 1.94 2jp3A1 ARG 45 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.18 2jp3A1 ARG 45 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 2jp3A1 ASN 46 H -0.25 0.38 0.11 -0.55 8.53 8.22 2jp3A1 ASN 46 HA -0.42 0.13 0.84 -0.75 4.76 4.55 2jp3A1 ASN 46 HB2 -0.15 -0.07 -0.01 -0.04 2.88 2.61 2jp3A1 ASN 46 HB3 -0.15 -0.02 0.03 -0.04 2.79 2.62 2jp3A1 ASN 46 HD21 -0.06 -0.05 -0.02 -0.04 7.03 6.86 2jp3A1 ASN 46 HD22 -0.07 -0.01 -0.01 -0.04 7.74 7.61 2jp3A1 HIS 47 H -0.23 -0.17 0.13 -0.55 8.41 7.60 2jp3A1 HIS 47 HA -0.00 -0.05 0.45 -0.75 4.63 4.28 2jp3A1 HIS 47 HB2 -0.00 -0.14 0.16 -0.04 3.26 3.24 2jp3A1 HIS 47 HB3 -0.00 0.10 0.14 -0.04 3.20 3.39 2jp3A1 HIS 47 HD2 -0.00 0.14 -0.46 -0.04 6.97 6.60 2jp3A1 HIS 47 HE1 -0.00 -0.05 -0.16 -0.04 7.75 7.50 2jp3A1 THR 48 H 0.13 0.04 0.22 -0.55 8.28 8.12 2jp3A1 THR 48 HA 0.04 0.32 0.89 -0.75 4.39 4.88 2jp3A1 THR 48 HB 0.02 0.12 0.13 -0.04 4.32 4.56 2jp3A1 THR 48 HG23 0.04 0.03 0.06 -0.04 1.22 1.31 2jp3A1 PRO 49 HA 0.05 0.17 0.43 -0.51 4.44 4.58 2jp3A1 PRO 49 HB2 0.02 0.03 0.18 -0.04 2.28 2.47 2jp3A1 PRO 49 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 2jp3A1 PRO 49 HG2 0.01 0.01 -0.02 -0.04 2.03 1.99 2jp3A1 PRO 49 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2jp3A1 PRO 49 HD2 0.02 0.03 0.20 -0.04 3.68 3.89 2jp3A1 PRO 49 HD3 0.02 0.25 0.22 -0.04 3.65 4.10 2jp3A1 SER 50 H 0.03 -0.12 -0.85 -0.55 8.46 6.97 2jp3A1 SER 50 HA 0.01 0.25 0.74 -0.75 4.49 4.73 2jp3A1 SER 50 HB2 0.01 -0.09 -0.03 -0.04 3.95 3.80 2jp3A1 SER 50 HB3 0.01 0.04 -0.08 -0.04 3.93 3.85 2jp3A1 SER 51 H 0.02 -0.00 0.06 -0.55 8.46 7.99 2jp3A1 SER 51 HA 0.00 0.12 0.43 -0.75 4.49 4.30 2jp3A1 SER 51 HB2 0.02 -0.05 0.17 -0.04 3.95 4.04 2jp3A1 SER 51 HB3 0.02 0.04 0.02 -0.04 3.93 3.96 2jp3A1 LEU 52 H 0.01 0.14 -0.16 -0.55 8.37 7.82 2jp3A1 LEU 52 HA -0.04 0.13 0.69 -0.75 4.35 4.39 2jp3A1 LEU 52 HB2 -0.05 -0.06 0.10 -0.04 1.64 1.58 2jp3A1 LEU 52 HB3 -0.04 0.18 0.12 -0.04 1.64 1.87 2jp3A1 LEU 52 HG -0.49 0.08 -0.06 -0.04 1.64 1.13 2jp3A1 LEU 52 HD13 -0.11 -0.01 -0.31 -0.04 0.93 0.46 2jp3A1 LEU 52 HD23 -0.13 -0.03 0.04 -0.04 0.89 0.73 2jp3A1 PRO 53 HA -0.03 0.05 0.25 -0.51 4.44 4.20 2jp3A1 PRO 53 HB2 -0.01 0.04 0.00 -0.04 2.28 2.28 2jp3A1 PRO 53 HB3 -0.01 0.04 0.02 -0.04 2.02 2.04 2jp3A1 PRO 53 HG2 0.00 0.14 -0.16 -0.04 2.03 1.97 2jp3A1 PRO 53 HG3 0.01 0.15 -0.18 -0.04 2.03 1.97 2jp3A1 PRO 53 HD2 0.01 -0.24 -0.34 -0.04 3.68 3.06 2jp3A1 PRO 53 HD3 -0.00 0.19 -0.00 -0.04 3.65 3.80 2jp3A1 GLU 54 H -0.01 0.12 -1.51 -0.55 8.60 6.64 2jp3A1 GLU 54 HA -0.01 0.10 0.51 -0.75 4.29 4.14 2jp3A1 GLU 54 HB2 -0.00 0.10 0.03 -0.04 2.09 2.18 2jp3A1 GLU 54 HB3 -0.01 0.12 0.07 -0.04 1.99 2.13 2jp3A1 GLU 54 HG2 -0.01 -0.01 -0.18 -0.04 2.34 2.10 2jp3A1 GLU 54 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.34 2jp3A1 LYS 55 H -0.02 0.42 0.08 -0.55 8.42 8.35 2jp3A1 LYS 55 HA -0.01 0.14 0.65 -0.75 4.32 4.35 2jp3A1 LYS 55 HB2 -0.02 -0.00 0.07 -0.04 1.87 1.88 2jp3A1 LYS 55 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.84 2jp3A1 LYS 55 HG2 -0.03 0.16 0.18 -0.04 1.46 1.73 2jp3A1 LYS 55 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.43 2jp3A1 LYS 55 HD2 -0.01 -0.10 0.07 -0.04 1.69 1.60 2jp3A1 LYS 55 HD3 -0.02 0.18 0.30 -0.04 1.68 2.09 2jp3A1 LYS 55 HE2 -0.01 0.00 0.09 -0.04 2.99 3.03 2jp3A1 LYS 55 HE3 -0.02 -0.02 0.10 -0.04 2.99 3.00 2jp3A1 VAL 56 H -0.02 0.11 -0.52 -0.55 8.24 7.26 2jp3A1 VAL 56 HA -0.02 0.17 0.77 -0.75 4.13 4.30 2jp3A1 VAL 56 HB -0.02 0.03 -0.05 -0.04 2.12 2.03 2jp3A1 VAL 56 HG13 -0.02 -0.01 0.02 -0.04 0.97 0.93 2jp3A1 VAL 56 HG23 -0.04 0.05 -0.14 -0.04 0.95 0.78 2jp3A1 THR 57 H -0.01 0.16 -0.46 -0.55 8.28 7.41 2jp3A1 THR 57 HA -0.01 0.03 0.50 -0.75 4.39 4.17 2jp3A1 THR 57 HB -0.01 -0.03 -0.03 -0.04 4.32 4.21 2jp3A1 THR 57 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.19 2jp3A1 PRO 58 HA -0.00 0.26 0.30 -0.51 4.44 4.49 2jp3A1 PRO 58 HB2 -0.01 -0.00 -0.07 -0.04 2.28 2.17 2jp3A1 PRO 58 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2jp3A1 PRO 58 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 2jp3A1 PRO 58 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 2jp3A1 PRO 58 HD2 -0.01 0.08 -0.42 -0.04 3.68 3.29 2jp3A1 PRO 58 HD3 -0.01 0.24 0.09 -0.04 3.65 3.93 2jp3A1 LEU 59 H -0.01 0.07 -0.57 -0.55 8.37 7.32 2jp3A1 LEU 59 HA -0.01 0.12 0.57 -0.75 4.35 4.28 2jp3A1 LEU 59 HB2 -0.01 -0.03 0.01 -0.04 1.64 1.57 2jp3A1 LEU 59 HB3 -0.01 0.05 0.00 -0.04 1.64 1.65 2jp3A1 LEU 59 HG -0.01 0.02 0.11 -0.04 1.64 1.72 2jp3A1 LEU 59 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 2jp3A1 LEU 59 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 2jp3A1 ILE 60 H -0.01 0.16 -0.31 -0.55 8.25 7.54 2jp3A1 ILE 60 HA -0.00 0.07 0.74 -0.75 4.18 4.23 2jp3A1 ILE 60 HB -0.01 0.12 0.21 -0.04 1.89 2.17 2jp3A1 ILE 60 HG12 -0.01 -0.06 0.02 -0.04 1.49 1.40 2jp3A1 ILE 60 HG13 -0.01 -0.03 -0.08 -0.04 1.21 1.05 2jp3A1 ILE 60 HG23 -0.00 -0.04 -0.05 -0.04 0.93 0.80 2jp3A1 ILE 60 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 2jp3A1 THR 61 H -0.00 0.79 0.06 -0.55 8.28 8.58 2jp3A1 THR 61 HA -0.00 0.12 0.73 -0.75 4.39 4.48 2jp3A1 THR 61 HB -0.00 -0.13 -0.04 -0.04 4.32 4.10 2jp3A1 THR 61 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 2jp3A1 PRO 62 HA -0.00 0.07 0.36 -0.51 4.44 4.36 2jp3A1 PRO 62 HB2 -0.00 -0.13 0.20 -0.04 2.28 2.30 2jp3A1 PRO 62 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 2jp3A1 PRO 62 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 2jp3A1 PRO 62 HG3 -0.00 0.03 0.11 -0.04 2.03 2.13 2jp3A1 PRO 62 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 2jp3A1 PRO 62 HD3 -0.00 0.16 0.16 -0.04 3.65 3.93 2jp3A1 GLY 63 H -0.00 0.11 -0.10 -0.55 8.43 7.89 2jp3A1 GLY 63 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.68 2jp3A1 GLY 63 HA3 -0.00 0.18 0.57 -0.51 4.01 4.24 2jp3A1 SER 64 H -0.00 0.02 -0.20 -0.55 8.46 7.73 2jp3A1 SER 64 HA -0.00 0.14 0.82 -0.75 4.49 4.69 2jp3A1 SER 64 HB2 -0.00 0.14 0.08 -0.04 3.95 4.12 2jp3A1 SER 64 HB3 -0.00 -0.14 0.03 -0.04 3.93 3.78 2jp3A1 ALA 65 H -0.00 0.14 0.15 -0.55 8.40 8.14 2jp3A1 ALA 65 HA -0.00 0.12 0.45 -0.75 4.34 4.15 2jp3A1 ALA 65 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.45 2jp3A1 SER 66 H -0.00 -0.03 -0.28 -0.55 8.46 7.60 2jp3A1 SER 66 HA -0.00 0.25 0.70 -0.75 4.49 4.69 2jp3A1 SER 66 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 2jp3A1 SER 66 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 2jp3A1 THR 67 H -0.00 0.07 0.02 -0.55 8.28 7.82 2jp3A1 THR 67 HA -0.00 0.05 0.19 -0.75 4.39 3.87 2jp3A1 THR 67 HB -0.00 0.03 0.05 -0.04 4.32 4.35 2jp3A1 THR 67 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.06