============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 3 1.000 10.377 -6.578 -1.214 -99.200 -91.000 TYR 17 0.840 -3.613 12.099 -2.396 -99.200 -91.000 TYR 18 0.840 -6.757 9.246 7.952 -99.200 -91.000 PHE 20 1.000 -9.063 8.341 -0.739 -99.200 -91.000 PHE 36 1.000 -3.126 7.006 -2.958 -99.200 -91.000 TRP 41 1.040 -9.332 9.502 -8.170 -99.200 -91.000 TRP6 41 1.020 -7.996 9.143 -6.261 -99.200 -91.000 PHE 47 1.000 1.816 9.726 0.143 -99.200 -91.000 HIS 61 0.900 -10.455 -16.081 -2.937 -99.200 -91.000 HIS 62 0.900 -18.646 -11.460 0.718 -99.200 -91.000 HIS 63 0.900 -20.280 -17.766 -2.447 -99.200 -91.000 HIS 64 0.900 -19.058 -10.580 -4.345 -99.200 -91.000 HIS 65 0.900 -25.825 -15.736 -4.376 -99.200 -91.000 HIS 66 0.900 -18.670 -16.379 -8.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz2A4 MET 1 HA -0.06 -0.09 0.17 -0.75 4.52 3.79 2jz2A4 MET 1 HB2 0.01 -0.02 0.03 -0.04 2.15 2.12 2jz2A4 MET 1 HB3 0.12 0.00 -0.06 -0.04 2.03 2.05 2jz2A4 MET 1 HG2 -0.26 -0.03 -0.02 -0.04 2.63 2.28 2jz2A4 MET 1 HG3 -0.79 0.24 -0.13 -0.04 2.56 1.84 2jz2A4 MET 1 HE3 -0.17 0.01 0.02 -0.04 2.10 1.92 2jz2A4 ILE 2 H -0.20 0.04 0.06 -0.55 8.25 7.59 2jz2A4 ILE 2 HA -0.06 0.09 0.53 -0.75 4.18 3.99 2jz2A4 ILE 2 HB -0.17 -0.06 0.02 -0.04 1.89 1.64 2jz2A4 ILE 2 HG12 -0.04 0.06 -0.02 -0.04 1.49 1.44 2jz2A4 ILE 2 HG13 -0.08 -0.03 0.06 -0.04 1.21 1.12 2jz2A4 ILE 2 HG23 -0.05 0.00 -0.18 -0.04 0.93 0.66 2jz2A4 ILE 2 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 2jz2A4 PHE 3 H 0.05 0.21 0.19 -0.55 8.34 8.23 2jz2A4 PHE 3 HA -0.00 0.07 0.62 -0.75 4.62 4.55 2jz2A4 PHE 3 HB2 -0.00 0.05 -0.09 -0.04 3.15 3.07 2jz2A4 PHE 3 HB3 -0.00 0.06 0.05 -0.04 3.06 3.13 2jz2A4 PHE 3 HD2 -0.00 0.06 -0.06 -0.04 7.28 7.23 2jz2A4 PHE 3 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.28 2jz2A4 PHE 3 HZ 0.00 -0.05 -0.03 -0.04 7.32 7.20 2jz2A4 PRO 4 HA 0.04 0.17 0.22 -0.51 4.44 4.36 2jz2A4 PRO 4 HB2 0.04 0.01 0.10 -0.04 2.28 2.39 2jz2A4 PRO 4 HB3 0.03 0.35 -0.00 -0.04 2.02 2.35 2jz2A4 PRO 4 HG2 0.07 0.07 0.13 -0.04 2.03 2.26 2jz2A4 PRO 4 HG3 0.07 -0.20 0.13 -0.04 2.03 1.99 2jz2A4 PRO 4 HD2 0.24 0.16 0.20 -0.04 3.68 4.24 2jz2A4 PRO 4 HD3 0.27 0.03 0.19 -0.04 3.65 4.10 2jz2A4 GLY 5 H 0.02 0.66 0.31 -0.55 8.43 8.88 2jz2A4 GLY 5 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 2jz2A4 GLY 5 HA3 0.03 0.18 0.84 -0.51 4.01 4.54 2jz2A4 ALA 6 H 0.05 0.42 -0.02 -0.55 8.40 8.30 2jz2A4 ALA 6 HA 0.03 0.12 0.57 -0.75 4.34 4.30 2jz2A4 ALA 6 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 2jz2A4 THR 7 H 0.02 0.20 0.17 -0.55 8.28 8.11 2jz2A4 THR 7 HA 0.01 0.23 0.93 -0.75 4.39 4.80 2jz2A4 THR 7 HB 0.01 -0.03 0.06 -0.04 4.32 4.33 2jz2A4 THR 7 HG23 0.03 0.01 -0.11 -0.04 1.22 1.10 2jz2A4 VAL 8 H 0.00 0.72 0.39 -0.55 8.24 8.80 2jz2A4 VAL 8 HA 0.02 0.33 1.03 -0.75 4.13 4.76 2jz2A4 VAL 8 HB 0.02 -0.04 -0.08 -0.04 2.12 1.97 2jz2A4 VAL 8 HG13 -0.00 -0.01 -0.34 -0.04 0.97 0.58 2jz2A4 VAL 8 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.69 2jz2A4 ARG 9 H 0.03 0.43 0.28 -0.55 8.46 8.65 2jz2A4 ARG 9 HA 0.13 0.33 1.07 -0.75 4.34 5.11 2jz2A4 ARG 9 HB2 0.04 -0.01 -0.20 -0.04 1.90 1.68 2jz2A4 ARG 9 HB3 0.02 -0.03 0.02 -0.04 1.80 1.77 2jz2A4 ARG 9 HG2 -0.00 -0.01 -0.26 -0.04 1.67 1.36 2jz2A4 ARG 9 HG3 0.05 0.20 -0.30 -0.04 1.67 1.58 2jz2A4 ARG 9 HD2 -0.09 0.03 -0.08 -0.04 3.22 3.04 2jz2A4 ARG 9 HD3 -0.02 -0.01 -0.17 -0.04 3.22 2.98 2jz2A4 VAL 10 H 0.18 0.49 0.22 -0.55 8.24 8.57 2jz2A4 VAL 10 HA -0.04 0.08 0.57 -0.75 4.13 3.98 2jz2A4 VAL 10 HB 0.17 0.21 0.15 -0.04 2.12 2.60 2jz2A4 VAL 10 HG13 -0.13 -0.06 -0.12 -0.04 0.97 0.61 2jz2A4 VAL 10 HG23 0.14 0.01 -0.01 -0.04 0.95 1.04 2jz2A4 THR 11 H 0.02 0.49 0.35 -0.55 8.28 8.58 2jz2A4 THR 11 HA 0.24 0.16 0.68 -0.75 4.39 4.72 2jz2A4 THR 11 HB 0.08 -0.04 0.14 -0.04 4.32 4.46 2jz2A4 THR 11 HG23 0.05 0.03 -0.08 -0.04 1.22 1.17 2jz2A4 ASN 12 H 0.05 0.05 -0.20 -0.55 8.53 7.88 2jz2A4 ASN 12 HA -0.05 0.12 0.72 -0.75 4.76 4.79 2jz2A4 ASN 12 HB2 -0.03 0.07 0.10 -0.04 2.88 2.98 2jz2A4 ASN 12 HB3 -0.02 -0.03 0.11 -0.04 2.79 2.81 2jz2A4 ASN 12 HD21 -0.04 0.06 -0.02 -0.04 7.03 7.00 2jz2A4 ASN 12 HD22 -0.06 0.03 0.12 -0.04 7.74 7.79 2jz2A4 VAL 13 H -0.23 0.23 0.22 -0.55 8.24 7.91 2jz2A4 VAL 13 HA -1.56 0.13 0.26 -0.75 4.13 2.21 2jz2A4 VAL 13 HB -0.29 -0.04 0.09 -0.04 2.12 1.85 2jz2A4 VAL 13 HG13 -0.43 0.01 -0.01 -0.04 0.97 0.51 2jz2A4 VAL 13 HG23 -0.43 0.03 0.07 -0.04 0.95 0.58 2jz2A4 ASP 14 H -0.15 -0.00 -0.17 -0.55 8.40 7.53 2jz2A4 ASP 14 HA -0.09 0.16 0.41 -0.75 4.63 4.35 2jz2A4 ASP 14 HB2 -0.07 -0.01 0.06 -0.04 2.71 2.65 2jz2A4 ASP 14 HB3 -0.05 -0.04 -0.01 -0.04 2.70 2.57 2jz2A4 ASP 15 H -0.07 0.20 -0.69 -0.55 8.40 7.30 2jz2A4 ASP 15 HA -0.04 0.16 0.66 -0.75 4.63 4.66 2jz2A4 ASP 15 HB2 0.02 -0.04 -0.02 -0.04 2.71 2.63 2jz2A4 ASP 15 HB3 0.05 0.09 -0.06 -0.04 2.70 2.73 2jz2A4 THR 16 H -0.22 0.12 0.16 -0.55 8.28 7.78 2jz2A4 THR 16 HA -0.04 0.23 0.55 -0.75 4.39 4.38 2jz2A4 THR 16 HB -0.53 -0.03 0.06 -0.04 4.32 3.79 2jz2A4 THR 16 HG23 -0.12 0.01 0.05 -0.04 1.22 1.12 2jz2A4 TYR 17 H -0.21 -0.01 -0.15 -0.55 8.29 7.37 2jz2A4 TYR 17 HA -0.35 0.21 0.58 -0.75 4.56 4.25 2jz2A4 TYR 17 HB2 -0.01 -0.03 0.01 -0.04 3.06 2.98 2jz2A4 TYR 17 HB3 -0.60 0.01 0.10 -0.04 2.98 2.45 2jz2A4 TYR 17 HD2 -0.05 0.04 -0.09 -0.04 7.15 7.02 2jz2A4 TYR 17 HE2 0.10 0.03 -0.05 -0.04 6.85 6.89 2jz2A4 TYR 18 H 0.27 0.18 -0.96 -0.55 8.29 7.23 2jz2A4 TYR 18 HA 0.08 0.01 0.30 -0.75 4.56 4.20 2jz2A4 TYR 18 HB2 0.02 0.20 0.05 -0.04 3.06 3.29 2jz2A4 TYR 18 HB3 0.05 0.03 0.05 -0.04 2.98 3.06 2jz2A4 TYR 18 HD2 0.01 0.00 -0.21 -0.04 7.15 6.91 2jz2A4 TYR 18 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 2jz2A4 ARG 19 H -0.09 0.58 0.29 -0.55 8.46 8.69 2jz2A4 ARG 19 HA -0.24 0.01 0.29 -0.75 4.34 3.65 2jz2A4 ARG 19 HB2 -0.50 0.24 -0.13 -0.04 1.90 1.47 2jz2A4 ARG 19 HB3 -0.35 -0.05 0.15 -0.04 1.80 1.51 2jz2A4 ARG 19 HG2 -0.58 -0.00 -0.01 -0.04 1.67 1.05 2jz2A4 ARG 19 HG3 -2.18 -0.04 -0.22 -0.04 1.67 -0.81 2jz2A4 ARG 19 HD2 -0.38 0.02 -0.07 -0.04 3.22 2.75 2jz2A4 ARG 19 HD3 -0.28 -0.02 -0.02 -0.04 3.22 2.87 2jz2A4 PHE 20 H 0.26 0.29 -0.68 -0.55 8.34 7.66 2jz2A4 PHE 20 HA 0.06 0.11 0.78 -0.75 4.62 4.81 2jz2A4 PHE 20 HB2 -0.01 0.14 0.04 -0.04 3.15 3.29 2jz2A4 PHE 20 HB3 0.23 -0.07 -0.06 -0.04 3.06 3.12 2jz2A4 PHE 20 HD2 0.05 -0.06 -0.26 -0.04 7.28 6.97 2jz2A4 PHE 20 HE2 -0.21 0.06 0.01 -0.04 7.38 7.20 2jz2A4 PHE 20 HZ -0.25 -0.03 -0.01 -0.04 7.32 7.00 2jz2A4 GLU 21 H 0.30 0.14 0.19 -0.55 8.60 8.68 2jz2A4 GLU 21 HA 0.18 0.30 1.05 -0.75 4.29 5.06 2jz2A4 GLU 21 HB2 0.10 -0.06 0.13 -0.04 2.09 2.23 2jz2A4 GLU 21 HB3 0.07 0.03 -0.01 -0.04 1.99 2.04 2jz2A4 GLU 21 HG2 0.04 0.02 -0.19 -0.04 2.34 2.16 2jz2A4 GLU 21 HG3 0.03 0.08 -0.17 -0.04 2.34 2.23 2jz2A4 GLY 22 H 0.07 0.76 0.37 -0.55 8.43 9.08 2jz2A4 GLY 22 HA2 0.02 0.17 0.97 -0.51 4.01 4.66 2jz2A4 GLY 22 HA3 -0.29 -0.05 0.02 -0.51 4.01 3.18 2jz2A4 LEU 23 H -0.09 0.53 0.28 -0.55 8.37 8.55 2jz2A4 LEU 23 HA -0.02 0.28 0.86 -0.75 4.35 4.72 2jz2A4 LEU 23 HB2 -0.04 -0.02 0.15 -0.04 1.64 1.70 2jz2A4 LEU 23 HB3 -0.02 0.05 -0.09 -0.04 1.64 1.54 2jz2A4 LEU 23 HG 0.00 0.01 -0.04 -0.04 1.64 1.58 2jz2A4 LEU 23 HD13 0.01 0.05 -0.21 -0.04 0.93 0.73 2jz2A4 LEU 23 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.72 2jz2A4 VAL 24 H -0.02 0.81 0.24 -0.55 8.24 8.72 2jz2A4 VAL 24 HA -0.05 0.10 0.42 -0.75 4.13 3.84 2jz2A4 VAL 24 HB 0.01 0.03 0.11 -0.04 2.12 2.23 2jz2A4 VAL 24 HG13 -0.00 -0.05 -0.46 -0.04 0.97 0.42 2jz2A4 VAL 24 HG23 -0.01 0.04 -0.18 -0.04 0.95 0.76 2jz2A4 GLN 25 H -0.05 0.87 0.45 -0.55 8.47 9.19 2jz2A4 GLN 25 HA -0.02 0.08 0.53 -0.75 4.36 4.19 2jz2A4 GLN 25 HB2 -0.05 -0.05 0.16 -0.04 2.15 2.16 2jz2A4 GLN 25 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.98 2jz2A4 GLN 25 HG2 -0.09 0.16 0.09 -0.04 2.40 2.52 2jz2A4 GLN 25 HG3 -0.07 -0.07 -0.04 -0.04 2.39 2.17 2jz2A4 GLN 25 HE21 -0.06 0.17 -0.24 -0.04 6.97 6.80 2jz2A4 GLN 25 HE22 -0.04 -0.02 -0.07 -0.04 7.69 7.52 2jz2A4 ARG 26 H -0.02 0.14 0.03 -0.55 8.46 8.07 2jz2A4 ARG 26 HA 0.03 0.08 0.36 -0.75 4.34 4.06 2jz2A4 ARG 26 HB2 0.02 0.05 0.07 -0.04 1.90 2.00 2jz2A4 ARG 26 HB3 0.00 0.24 -0.11 -0.04 1.80 1.89 2jz2A4 ARG 26 HG2 -0.02 -0.10 -0.18 -0.04 1.67 1.34 2jz2A4 ARG 26 HG3 -0.00 -0.04 -0.41 -0.04 1.67 1.18 2jz2A4 ARG 26 HD2 0.00 0.05 -0.10 -0.04 3.22 3.13 2jz2A4 ARG 26 HD3 -0.01 0.03 -0.11 -0.04 3.22 3.09 2jz2A4 VAL 27 H 0.05 0.21 0.11 -0.55 8.24 8.07 2jz2A4 VAL 27 HA -0.01 0.19 0.96 -0.75 4.13 4.52 2jz2A4 VAL 27 HB 0.03 0.01 0.14 -0.04 2.12 2.25 2jz2A4 VAL 27 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.74 2jz2A4 VAL 27 HG23 -0.07 0.06 -0.20 -0.04 0.95 0.70 2jz2A4 SER 28 H -0.01 0.80 0.04 -0.55 8.46 8.75 2jz2A4 SER 28 HA 0.01 0.20 0.92 -0.75 4.49 4.86 2jz2A4 SER 28 HB2 -0.01 0.00 -0.21 -0.04 3.95 3.69 2jz2A4 SER 28 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.89 2jz2A4 ASP 29 H 0.00 0.22 -0.10 -0.55 8.40 7.97 2jz2A4 ASP 29 HA -0.00 0.02 0.38 -0.75 4.63 4.27 2jz2A4 ASP 29 HB2 0.00 0.01 -0.03 -0.04 2.71 2.66 2jz2A4 ASP 29 HB3 0.00 0.12 -0.02 -0.04 2.70 2.76 2jz2A4 GLY 30 H -0.02 0.14 0.04 -0.55 8.43 8.04 2jz2A4 GLY 30 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.85 2jz2A4 GLY 30 HA3 0.00 0.15 0.44 -0.51 4.01 4.09 2jz2A4 LYS 31 H -0.00 0.21 -1.14 -0.55 8.42 6.94 2jz2A4 LYS 31 HA 0.03 0.13 1.09 -0.75 4.32 4.81 2jz2A4 LYS 31 HB2 -0.00 0.24 0.01 -0.04 1.87 2.08 2jz2A4 LYS 31 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.71 2jz2A4 LYS 31 HG2 0.03 -0.07 -0.20 -0.04 1.46 1.18 2jz2A4 LYS 31 HG3 0.01 0.02 -0.22 -0.04 1.46 1.23 2jz2A4 LYS 31 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.56 2jz2A4 LYS 31 HD3 -0.00 0.10 -0.01 -0.04 1.68 1.73 2jz2A4 LYS 31 HE2 -0.02 -0.03 -0.12 -0.04 2.99 2.78 2jz2A4 LYS 31 HE3 -0.01 -0.02 -0.15 -0.04 2.99 2.77 2jz2A4 ALA 32 H 0.04 0.86 0.24 -0.55 8.40 8.99 2jz2A4 ALA 32 HA -0.01 0.20 0.88 -0.75 4.34 4.66 2jz2A4 ALA 32 HB3 0.01 0.01 -0.23 -0.04 1.41 1.15 2jz2A4 ALA 33 H -0.02 0.59 0.20 -0.55 8.40 8.62 2jz2A4 ALA 33 HA -0.07 0.07 0.62 -0.75 4.34 4.20 2jz2A4 ALA 33 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.36 2jz2A4 VAL 34 H -0.10 0.62 0.25 -0.55 8.24 8.46 2jz2A4 VAL 34 HA -0.18 0.11 0.44 -0.75 4.13 3.75 2jz2A4 VAL 34 HB -0.31 0.08 0.13 -0.04 2.12 1.98 2jz2A4 VAL 34 HG13 -0.61 -0.00 -0.35 -0.04 0.97 -0.03 2jz2A4 VAL 34 HG23 0.09 0.02 -0.15 -0.04 0.95 0.86 2jz2A4 LEU 35 H -0.22 0.65 0.22 -0.55 8.37 8.48 2jz2A4 LEU 35 HA -0.25 0.21 1.01 -0.75 4.35 4.57 2jz2A4 LEU 35 HB2 -0.12 -0.00 0.08 -0.04 1.64 1.55 2jz2A4 LEU 35 HB3 -0.11 -0.04 0.23 -0.04 1.64 1.69 2jz2A4 LEU 35 HG -0.10 0.07 -0.26 -0.04 1.64 1.31 2jz2A4 LEU 35 HD13 -0.13 0.00 -0.11 -0.04 0.93 0.65 2jz2A4 LEU 35 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.75 2jz2A4 PHE 36 H -0.23 0.83 0.27 -0.55 8.34 8.65 2jz2A4 PHE 36 HA 0.08 0.12 0.72 -0.75 4.62 4.78 2jz2A4 PHE 36 HB2 -0.40 -0.01 -0.00 -0.04 3.15 2.70 2jz2A4 PHE 36 HB3 0.39 -0.02 -0.10 -0.04 3.06 3.29 2jz2A4 PHE 36 HD2 -0.07 0.06 -0.18 -0.04 7.28 7.04 2jz2A4 PHE 36 HE2 -0.02 0.02 -0.13 -0.04 7.38 7.21 2jz2A4 PHE 36 HZ 0.28 -0.04 -0.08 -0.04 7.32 7.43 2jz2A4 GLU 37 H 0.30 0.17 0.20 -0.55 8.60 8.72 2jz2A4 GLU 37 HA 0.09 0.34 0.78 -0.75 4.29 4.74 2jz2A4 GLU 37 HB2 0.07 0.05 -0.05 -0.04 2.09 2.11 2jz2A4 GLU 37 HB3 0.14 -0.03 0.10 -0.04 1.99 2.16 2jz2A4 GLU 37 HG2 0.11 -0.15 -0.25 -0.04 2.34 2.02 2jz2A4 GLU 37 HG3 0.06 0.07 -0.03 -0.04 2.34 2.40 2jz2A4 ASN 38 H 0.31 0.14 0.13 -0.55 8.53 8.56 2jz2A4 ASN 38 HA 0.24 0.07 0.43 -0.75 4.76 4.74 2jz2A4 ASN 38 HB2 0.47 0.01 -0.09 -0.04 2.88 3.23 2jz2A4 ASN 38 HB3 0.53 0.14 0.15 -0.04 2.79 3.57 2jz2A4 ASN 38 HD21 0.12 0.01 0.04 -0.04 7.03 7.15 2jz2A4 ASN 38 HD22 0.00 0.02 0.00 -0.04 7.74 7.73 2jz2A4 GLY 39 H 0.22 0.72 -0.41 -0.55 8.43 8.41 2jz2A4 GLY 39 HA2 0.09 0.04 0.29 -0.51 4.01 3.92 2jz2A4 GLY 39 HA3 0.10 0.13 0.57 -0.51 4.01 4.30 2jz2A4 ASN 40 H 0.18 0.08 0.16 -0.55 8.53 8.41 2jz2A4 ASN 40 HA 0.09 0.22 0.82 -0.75 4.76 5.14 2jz2A4 ASN 40 HB2 0.08 0.01 -0.08 -0.04 2.88 2.84 2jz2A4 ASN 40 HB3 0.11 -0.02 0.02 -0.04 2.79 2.86 2jz2A4 ASN 40 HD21 0.05 0.05 0.07 -0.04 7.03 7.16 2jz2A4 ASN 40 HD22 0.05 -0.02 0.06 -0.04 7.74 7.78 2jz2A4 TRP 41 H 0.30 -0.05 0.26 -0.55 7.97 7.93 2jz2A4 TRP 41 HA 0.03 0.16 0.72 -0.75 4.62 4.77 2jz2A4 TRP 41 HB2 0.05 -0.06 0.04 -0.04 3.23 3.21 2jz2A4 TRP 41 HB3 0.07 0.09 0.02 -0.04 3.23 3.37 2jz2A4 TRP 41 HD1 0.02 0.02 0.07 -0.04 7.22 7.29 2jz2A4 TRP 41 HE1 0.00 -0.02 0.04 -0.04 10.20 10.18 2jz2A4 TRP 41 HE3 0.10 -0.08 -0.53 -0.04 7.59 7.04 2jz2A4 TRP 41 HZ2 -0.06 -0.03 -0.03 -0.04 7.44 7.28 2jz2A4 TRP 41 HZ3 -0.20 -0.08 -0.19 -0.04 7.13 6.62 2jz2A4 TRP 41 HH2 -0.60 -0.04 -0.10 -0.04 7.19 6.41 2jz2A4 ASP 42 H -1.20 0.21 0.20 -0.55 8.40 7.06 2jz2A4 ASP 42 HA -0.39 0.39 0.61 -0.75 4.63 4.49 2jz2A4 ASP 42 HB2 -0.23 -0.06 0.09 -0.04 2.71 2.47 2jz2A4 ASP 42 HB3 -0.17 0.11 -0.14 -0.04 2.70 2.46 2jz2A4 LYS 43 H -0.39 0.31 0.10 -0.55 8.42 7.88 2jz2A4 LYS 43 HA -0.36 0.03 0.37 -0.75 4.32 3.61 2jz2A4 LYS 43 HB2 -1.40 0.21 -0.06 -0.04 1.87 0.57 2jz2A4 LYS 43 HB3 -0.32 -0.10 0.07 -0.04 1.79 1.39 2jz2A4 LYS 43 HG2 -0.58 -0.05 -0.08 -0.04 1.46 0.70 2jz2A4 LYS 43 HG3 -0.20 0.03 -0.12 -0.04 1.46 1.12 2jz2A4 LYS 43 HD2 0.21 -0.01 0.01 -0.04 1.69 1.86 2jz2A4 LYS 43 HD3 0.11 -0.03 -0.00 -0.04 1.68 1.72 2jz2A4 LYS 43 HE2 -0.50 0.40 0.36 -0.04 2.99 3.21 2jz2A4 LYS 43 HE3 0.02 -0.03 0.07 -0.04 2.99 3.00 2jz2A4 LEU 44 H -0.16 0.17 0.11 -0.55 8.37 7.94 2jz2A4 LEU 44 HA -0.16 0.32 1.04 -0.75 4.35 4.79 2jz2A4 LEU 44 HB2 -0.12 -0.00 0.05 -0.04 1.64 1.53 2jz2A4 LEU 44 HB3 -0.10 -0.00 0.18 -0.04 1.64 1.67 2jz2A4 LEU 44 HG -0.10 -0.03 -0.29 -0.04 1.64 1.17 2jz2A4 LEU 44 HD13 -0.12 0.03 -0.27 -0.04 0.93 0.54 2jz2A4 LEU 44 HD23 -0.07 0.00 -0.05 -0.04 0.89 0.73 2jz2A4 VAL 45 H -0.15 0.76 0.25 -0.55 8.24 8.55 2jz2A4 VAL 45 HA -0.16 0.13 0.84 -0.75 4.13 4.19 2jz2A4 VAL 45 HB 0.10 -0.01 0.02 -0.04 2.12 2.19 2jz2A4 VAL 45 HG13 -0.45 0.02 -0.08 -0.04 0.97 0.42 2jz2A4 VAL 45 HG23 -0.09 -0.00 -0.27 -0.04 0.95 0.54 2jz2A4 THR 46 H -0.23 0.17 0.13 -0.55 8.28 7.81 2jz2A4 THR 46 HA -0.12 0.18 0.96 -0.75 4.39 4.67 2jz2A4 THR 46 HB -0.12 0.01 0.05 -0.04 4.32 4.22 2jz2A4 THR 46 HG23 -0.04 0.01 -0.32 -0.04 1.22 0.83 2jz2A4 PHE 47 H 0.07 0.63 0.36 -0.55 8.34 8.84 2jz2A4 PHE 47 HA 0.04 0.18 0.79 -0.75 4.62 4.88 2jz2A4 PHE 47 HB2 0.05 0.06 0.01 -0.04 3.15 3.23 2jz2A4 PHE 47 HB3 0.06 -0.13 0.16 -0.04 3.06 3.11 2jz2A4 PHE 47 HD2 0.10 0.01 -0.04 -0.04 7.28 7.30 2jz2A4 PHE 47 HE2 0.32 0.00 -0.07 -0.04 7.38 7.59 2jz2A4 PHE 47 HZ 0.49 -0.04 -0.07 -0.04 7.32 7.66 2jz2A4 ARG 48 H 0.24 0.10 0.18 -0.55 8.46 8.42 2jz2A4 ARG 48 HA 0.06 0.32 1.03 -0.75 4.34 5.00 2jz2A4 ARG 48 HB2 0.08 -0.12 0.12 -0.04 1.90 1.93 2jz2A4 ARG 48 HB3 0.04 0.01 0.26 -0.04 1.80 2.07 2jz2A4 ARG 48 HG2 0.05 0.12 0.01 -0.04 1.67 1.80 2jz2A4 ARG 48 HG3 0.10 -0.04 0.05 -0.04 1.67 1.73 2jz2A4 ARG 48 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 2jz2A4 ARG 48 HD3 0.04 0.03 0.04 -0.04 3.22 3.29 2jz2A4 LEU 49 H 0.02 0.65 0.31 -0.55 8.37 8.82 2jz2A4 LEU 49 HA 0.01 0.12 0.45 -0.75 4.35 4.18 2jz2A4 LEU 49 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 2jz2A4 LEU 49 HB3 -0.03 0.04 0.02 -0.04 1.64 1.63 2jz2A4 LEU 49 HG -0.01 0.05 -0.48 -0.04 1.64 1.15 2jz2A4 LEU 49 HD13 -0.07 -0.00 -0.06 -0.04 0.93 0.76 2jz2A4 LEU 49 HD23 -0.04 0.01 -0.29 -0.04 0.89 0.53 2jz2A4 SER 50 H 0.02 0.04 -0.02 -0.55 8.46 7.96 2jz2A4 SER 50 HA 0.01 0.22 0.60 -0.75 4.49 4.57 2jz2A4 SER 50 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 2jz2A4 SER 50 HB3 0.01 0.02 0.09 -0.04 3.93 4.02 2jz2A4 GLU 51 H 0.04 0.00 -0.52 -0.55 8.60 7.58 2jz2A4 GLU 51 HA 0.02 0.15 0.49 -0.75 4.29 4.19 2jz2A4 GLU 51 HB2 0.07 0.07 0.04 -0.04 2.09 2.22 2jz2A4 GLU 51 HB3 0.00 -0.03 0.11 -0.04 1.99 2.04 2jz2A4 GLU 51 HG2 0.09 -0.13 0.09 -0.04 2.34 2.35 2jz2A4 GLU 51 HG3 0.14 0.01 0.08 -0.04 2.34 2.53 2jz2A4 LEU 52 H 0.02 0.13 -0.54 -0.55 8.37 7.43 2jz2A4 LEU 52 HA -0.00 0.18 0.88 -0.75 4.35 4.66 2jz2A4 LEU 52 HB2 0.02 0.03 -0.08 -0.04 1.64 1.57 2jz2A4 LEU 52 HB3 0.02 -0.04 -0.09 -0.04 1.64 1.48 2jz2A4 LEU 52 HG 0.06 0.01 -0.20 -0.04 1.64 1.46 2jz2A4 LEU 52 HD13 0.10 -0.02 -0.20 -0.04 0.93 0.77 2jz2A4 LEU 52 HD23 -0.06 -0.01 -0.29 -0.04 0.89 0.49 2jz2A4 GLU 53 H 0.02 0.51 0.29 -0.55 8.60 8.87 2jz2A4 GLU 53 HA 0.01 0.22 0.98 -0.75 4.29 4.74 2jz2A4 GLU 53 HB2 0.01 0.06 0.02 -0.04 2.09 2.14 2jz2A4 GLU 53 HB3 0.02 0.01 0.00 -0.04 1.99 1.98 2jz2A4 GLU 53 HG2 0.02 0.07 0.06 -0.04 2.34 2.44 2jz2A4 GLU 53 HG3 0.01 -0.07 -0.12 -0.04 2.34 2.13 2jz2A4 ALA 54 H 0.00 0.17 0.10 -0.55 8.40 8.12 2jz2A4 ALA 54 HA 0.00 0.13 0.78 -0.75 4.34 4.50 2jz2A4 ALA 54 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 2jz2A4 VAL 55 H 0.01 0.56 0.33 -0.55 8.24 8.59 2jz2A4 VAL 55 HA 0.00 0.07 0.55 -0.75 4.13 4.00 2jz2A4 VAL 55 HB 0.01 0.01 -0.05 -0.04 2.12 2.05 2jz2A4 VAL 55 HG13 0.00 -0.02 0.04 -0.04 0.97 0.95 2jz2A4 VAL 55 HG23 0.01 0.04 -0.20 -0.04 0.95 0.76 2jz2A4 LYS 56 H 0.00 0.07 0.13 -0.55 8.42 8.07 2jz2A4 LYS 56 HA 0.01 0.19 0.64 -0.75 4.32 4.40 2jz2A4 LYS 56 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.84 2jz2A4 LYS 56 HB3 -0.00 0.09 0.07 -0.04 1.79 1.91 2jz2A4 LYS 56 HG2 0.00 0.05 -0.06 -0.04 1.46 1.41 2jz2A4 LYS 56 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.35 2jz2A4 LYS 56 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 2jz2A4 LYS 56 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 2jz2A4 LYS 56 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 2jz2A4 LYS 56 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2jz2A4 PRO 57 HA -0.00 0.01 0.51 -0.51 4.44 4.44 2jz2A4 PRO 57 HB2 -0.01 0.11 -0.02 -0.04 2.28 2.32 2jz2A4 PRO 57 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 2jz2A4 PRO 57 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2jz2A4 PRO 57 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2jz2A4 PRO 57 HD2 0.00 0.06 0.23 -0.04 3.68 3.94 2jz2A4 PRO 57 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 2jz2A4 ILE 58 H -0.03 0.05 0.15 -0.55 8.25 7.87 2jz2A4 ILE 58 HA -0.03 0.08 0.33 -0.75 4.18 3.80 2jz2A4 ILE 58 HB -0.11 -0.04 -0.06 -0.04 1.89 1.64 2jz2A4 ILE 58 HG12 -0.02 0.01 0.02 -0.04 1.49 1.46 2jz2A4 ILE 58 HG13 -0.02 0.06 0.05 -0.04 1.21 1.26 2jz2A4 ILE 58 HG23 -0.06 0.03 -0.02 -0.04 0.93 0.84 2jz2A4 ILE 58 HD13 -0.02 -0.03 0.08 -0.04 0.88 0.88 2jz2A4 LEU 59 H -0.04 0.18 0.14 -0.55 8.37 8.11 2jz2A4 LEU 59 HA -0.04 0.11 0.93 -0.75 4.35 4.59 2jz2A4 LEU 59 HB2 -0.02 -0.01 0.16 -0.04 1.64 1.73 2jz2A4 LEU 59 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.57 2jz2A4 LEU 59 HG -0.02 0.13 -0.19 -0.04 1.64 1.52 2jz2A4 LEU 59 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2jz2A4 LEU 59 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.82 2jz2A4 GLU 60 H -0.05 0.13 0.03 -0.55 8.60 8.15 2jz2A4 GLU 60 HA 0.01 -0.04 0.37 -0.75 4.29 3.87 2jz2A4 GLU 60 HB2 0.00 -0.03 -0.13 -0.04 2.09 1.88 2jz2A4 GLU 60 HB3 0.01 0.24 0.18 -0.04 1.99 2.38 2jz2A4 GLU 60 HG2 0.03 0.06 -0.32 -0.04 2.34 2.07 2jz2A4 GLU 60 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 2jz2A4 HIS 61 H 0.14 0.11 0.08 -0.55 8.41 8.19 2jz2A4 HIS 61 HA 0.05 0.12 0.62 -0.75 4.63 4.66 2jz2A4 HIS 61 HB2 0.03 -0.03 0.13 -0.04 3.26 3.36 2jz2A4 HIS 61 HB3 0.07 0.07 -0.11 -0.04 3.20 3.18 2jz2A4 HIS 61 HD2 0.02 -0.04 0.00 -0.04 6.97 6.91 2jz2A4 HIS 61 HE1 0.03 0.02 -0.05 -0.04 7.75 7.71 2jz2A4 HIS 62 H 0.11 0.23 0.11 -0.55 8.41 8.32 2jz2A4 HIS 62 HA -0.04 0.05 0.63 -0.75 4.63 4.52 2jz2A4 HIS 62 HB2 -0.09 0.08 0.14 -0.04 3.26 3.35 2jz2A4 HIS 62 HB3 -0.26 0.01 0.20 -0.04 3.20 3.10 2jz2A4 HIS 62 HD2 -0.90 -0.01 -0.07 -0.04 6.97 5.94 2jz2A4 HIS 62 HE1 -0.05 0.01 0.00 -0.04 7.75 7.68 2jz2A4 HIS 63 H 0.02 0.22 0.21 -0.55 8.41 8.32 2jz2A4 HIS 63 HA 0.04 0.03 -0.01 -0.75 4.63 3.94 2jz2A4 HIS 63 HB2 0.06 -0.03 0.05 -0.04 3.26 3.31 2jz2A4 HIS 63 HB3 -0.02 0.05 0.09 -0.04 3.20 3.27 2jz2A4 HIS 63 HD2 -0.25 -0.06 0.12 -0.04 6.97 6.74 2jz2A4 HIS 63 HE1 -0.22 -0.06 0.02 -0.04 7.75 7.44 2jz2A4 HIS 64 H -0.71 -0.05 -0.33 -0.55 8.41 6.77 2jz2A4 HIS 64 HA -0.31 -0.01 0.23 -0.75 4.63 3.79 2jz2A4 HIS 64 HB2 -0.35 0.24 0.02 -0.04 3.26 3.14 2jz2A4 HIS 64 HB3 -0.14 -0.16 0.18 -0.04 3.20 3.03 2jz2A4 HIS 64 HD2 -0.00 0.02 -0.15 -0.04 6.97 6.80 2jz2A4 HIS 64 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.71 2jz2A4 HIS 65 H -0.00 0.16 0.12 -0.55 8.41 8.15 2jz2A4 HIS 65 HA -0.13 0.16 0.76 -0.75 4.63 4.67 2jz2A4 HIS 65 HB2 -0.06 -0.03 0.14 -0.04 3.26 3.28 2jz2A4 HIS 65 HB3 -0.03 0.02 0.01 -0.04 3.20 3.16 2jz2A4 HIS 65 HD2 -0.06 -0.05 -0.14 -0.04 6.97 6.68 2jz2A4 HIS 65 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 2jz2A4 HIS 66 H 0.07 0.20 -0.04 -0.55 8.41 8.10 2jz2A4 HIS 66 HA 0.05 0.19 0.45 -0.75 4.63 4.57 2jz2A4 HIS 66 HB2 0.05 -0.01 0.07 -0.04 3.26 3.34 2jz2A4 HIS 66 HB3 0.04 0.01 0.06 -0.04 3.20 3.26 2jz2A4 HIS 66 HD2 0.04 -0.02 -0.03 -0.04 6.97 6.92 2jz2A4 HIS 66 HE1 0.09 -0.06 0.01 -0.04 7.75 7.74