============================================================================= 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. TYR 1 0.840 -10.044 7.133 4.727 -99.200 -91.000 TYR 7 0.840 0.947 9.626 -1.295 -99.200 -91.000 HIS 14 0.900 5.461 1.549 -4.433 -99.200 -91.000 TRP 20 1.040 -6.456 1.304 -4.180 -99.200 -91.000 TRP6 20 1.020 -6.707 1.103 -1.803 -99.200 -91.000 TYR 21 0.840 -1.392 -2.075 -10.570 -99.200 -91.000 PHE 39 1.000 -2.029 4.270 0.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk2A3 TYR 1 HA -0.04 -0.01 0.19 -0.75 4.56 3.95 2kk2A3 TYR 1 HB2 -0.04 0.02 0.01 -0.04 3.06 3.01 2kk2A3 TYR 1 HB3 -0.08 -0.08 0.03 -0.04 2.98 2.80 2kk2A3 TYR 1 HD2 -0.06 -0.01 -0.14 -0.04 7.15 6.91 2kk2A3 TYR 1 HE2 -0.01 0.00 -0.22 -0.04 6.85 6.58 2kk2A3 ASN 2 H -0.09 0.11 0.03 -0.55 8.53 8.03 2kk2A3 ASN 2 HA -0.31 0.04 0.38 -0.75 4.76 4.13 2kk2A3 ASN 2 HB2 -0.22 0.26 0.35 -0.04 2.88 3.22 2kk2A3 ASN 2 HB3 -0.22 -0.14 0.07 -0.04 2.79 2.46 2kk2A3 ASN 2 HD21 -0.13 -0.01 -0.00 -0.04 7.03 6.85 2kk2A3 ASN 2 HD22 -0.12 0.01 -0.01 -0.04 7.74 7.57 2kk2A3 PRO 3 HA -0.07 0.05 0.30 -0.51 4.44 4.22 2kk2A3 PRO 3 HB2 -0.50 0.08 -0.06 -0.04 2.28 1.75 2kk2A3 PRO 3 HB3 -0.07 0.08 0.13 -0.04 2.02 2.12 2kk2A3 PRO 3 HG2 -0.55 0.01 0.01 -0.04 2.03 1.47 2kk2A3 PRO 3 HG3 -0.98 0.11 0.00 -0.04 2.03 1.11 2kk2A3 PRO 3 HD2 -0.55 0.12 0.19 -0.04 3.68 3.40 2kk2A3 PRO 3 HD3 -0.29 0.15 0.13 -0.04 3.65 3.60 2kk2A3 GLU 4 H -0.09 0.10 -0.43 -0.55 8.60 7.63 2kk2A3 GLU 4 HA 0.33 0.08 0.32 -0.75 4.29 4.26 2kk2A3 GLU 4 HB2 -0.08 0.03 -0.01 -0.04 2.09 1.99 2kk2A3 GLU 4 HB3 -0.10 0.04 0.07 -0.04 1.99 1.96 2kk2A3 GLU 4 HG2 0.02 0.01 0.01 -0.04 2.34 2.33 2kk2A3 GLU 4 HG3 0.17 -0.07 -0.04 -0.04 2.34 2.36 2kk2A3 ASP 5 H -0.17 0.41 -0.48 -0.55 8.40 7.61 2kk2A3 ASP 5 HA -0.02 0.08 0.64 -0.75 4.63 4.58 2kk2A3 ASP 5 HB2 -0.34 0.08 0.08 -0.04 2.71 2.50 2kk2A3 ASP 5 HB3 -0.05 -0.04 -0.03 -0.04 2.70 2.54 2kk2A3 ASP 6 H 0.10 0.35 -0.09 -0.55 8.40 8.21 2kk2A3 ASP 6 HA 0.13 0.20 0.63 -0.75 4.63 4.83 2kk2A3 ASP 6 HB2 0.26 -0.04 0.19 -0.04 2.71 3.08 2kk2A3 ASP 6 HB3 0.19 -0.10 0.17 -0.04 2.70 2.92 2kk2A3 TYR 7 H 0.27 0.16 -0.75 -0.55 8.29 7.43 2kk2A3 TYR 7 HA -0.18 0.20 0.61 -0.75 4.56 4.43 2kk2A3 TYR 7 HB2 0.06 -0.15 0.11 -0.04 3.06 3.03 2kk2A3 TYR 7 HB3 0.01 0.14 0.02 -0.04 2.98 3.11 2kk2A3 TYR 7 HD2 -0.24 0.07 -0.07 -0.04 7.15 6.87 2kk2A3 TYR 7 HE2 -0.07 -0.04 -0.11 -0.04 6.85 6.60 2kk2A3 THR 8 H -0.43 0.69 -0.00 -0.55 8.28 7.99 2kk2A3 THR 8 HA -0.27 0.18 0.64 -0.75 4.39 4.18 2kk2A3 THR 8 HB -0.13 -0.05 0.05 -0.04 4.32 4.16 2kk2A3 THR 8 HG23 -0.04 0.02 -0.36 -0.04 1.22 0.79 2kk2A3 PRO 9 HA -0.55 0.12 0.71 -0.51 4.44 4.20 2kk2A3 PRO 9 HB2 -0.09 0.07 -0.02 -0.04 2.28 2.20 2kk2A3 PRO 9 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 2kk2A3 PRO 9 HG2 -0.06 0.04 0.07 -0.04 2.03 2.04 2kk2A3 PRO 9 HG3 0.09 0.03 0.04 -0.04 2.03 2.15 2kk2A3 PRO 9 HD2 -0.21 0.07 0.19 -0.04 3.68 3.69 2kk2A3 PRO 9 HD3 -0.40 0.23 -0.11 -0.04 3.65 3.33 2kk2A3 LEU 10 H -0.18 0.12 -0.06 -0.55 8.37 7.70 2kk2A3 LEU 10 HA -0.08 0.06 0.10 -0.75 4.35 3.68 2kk2A3 LEU 10 HB2 -0.08 -0.01 0.07 -0.04 1.64 1.58 2kk2A3 LEU 10 HB3 -0.06 0.04 0.02 -0.04 1.64 1.60 2kk2A3 LEU 10 HG -0.05 0.02 0.04 -0.04 1.64 1.61 2kk2A3 LEU 10 HD13 -0.07 -0.01 0.06 -0.04 0.93 0.87 2kk2A3 LEU 10 HD23 -0.03 0.01 0.02 -0.04 0.89 0.84 2kk2A3 THR 11 H -0.14 0.13 -0.34 -0.55 8.28 7.38 2kk2A3 THR 11 HA -0.07 0.15 0.77 -0.75 4.39 4.48 2kk2A3 THR 11 HB -0.05 -0.05 0.19 -0.04 4.32 4.37 2kk2A3 THR 11 HG23 -0.04 -0.03 -0.13 -0.04 1.22 0.97 2kk2A3 CYS 12 H -0.14 0.53 -0.18 -0.55 8.50 8.17 2kk2A3 CYS 12 HA -0.11 0.19 0.87 -0.75 4.58 4.78 2kk2A3 CYS 12 HB2 -0.20 0.21 0.09 -0.04 2.97 3.03 2kk2A3 CYS 12 HB3 -0.12 -0.01 0.14 -0.04 2.97 2.94 2kk2A3 PRO 13 HA -0.13 0.11 0.41 -0.51 4.44 4.32 2kk2A3 PRO 13 HB2 -0.41 -0.01 0.05 -0.04 2.28 1.87 2kk2A3 PRO 13 HB3 -0.19 0.03 0.09 -0.04 2.02 1.90 2kk2A3 PRO 13 HG2 -1.04 -0.02 -0.02 -0.04 2.03 0.92 2kk2A3 PRO 13 HG3 -0.27 0.04 0.04 -0.04 2.03 1.80 2kk2A3 PRO 13 HD2 -0.21 0.08 0.22 -0.04 3.68 3.73 2kk2A3 PRO 13 HD3 -0.16 0.21 0.07 -0.04 3.65 3.74 2kk2A3 HIS 14 H 0.01 0.08 -0.78 -0.55 8.41 7.17 2kk2A3 HIS 14 HA 0.04 0.18 0.68 -0.75 4.63 4.78 2kk2A3 HIS 14 HB2 0.07 0.02 -0.07 -0.04 3.26 3.23 2kk2A3 HIS 14 HB3 0.08 -0.14 0.04 -0.04 3.20 3.13 2kk2A3 HIS 14 HD2 0.03 0.01 -0.13 -0.04 6.97 6.84 2kk2A3 HIS 14 HE1 0.03 0.02 -0.11 -0.04 7.75 7.65 2kk2A3 THR 15 H 0.16 0.12 0.17 -0.55 8.28 8.18 2kk2A3 THR 15 HA 0.17 0.29 0.78 -0.75 4.39 4.87 2kk2A3 THR 15 HB 0.07 0.01 0.13 -0.04 4.32 4.48 2kk2A3 THR 15 HG23 0.07 0.07 -0.14 -0.04 1.22 1.18 2kk2A3 ILE 16 H 0.08 0.29 0.14 -0.55 8.25 8.21 2kk2A3 ILE 16 HA -0.23 0.06 0.44 -0.75 4.18 3.70 2kk2A3 ILE 16 HB -0.57 0.06 0.13 -0.04 1.89 1.47 2kk2A3 ILE 16 HG12 -0.30 -0.02 0.09 -0.04 1.49 1.22 2kk2A3 ILE 16 HG13 -1.01 -0.01 0.07 -0.04 1.21 0.23 2kk2A3 ILE 16 HG23 -0.10 0.01 -0.04 -0.04 0.93 0.75 2kk2A3 ILE 16 HD13 -0.43 0.03 0.02 -0.04 0.88 0.46 2kk2A3 SER 17 H 0.01 0.04 -0.48 -0.55 8.46 7.49 2kk2A3 SER 17 HA -0.01 0.15 0.40 -0.75 4.49 4.28 2kk2A3 SER 17 HB2 0.02 -0.02 0.00 -0.04 3.95 3.91 2kk2A3 SER 17 HB3 0.00 0.07 0.08 -0.04 3.93 4.04 2kk2A3 VAL 18 H 0.05 0.21 -0.27 -0.55 8.24 7.68 2kk2A3 VAL 18 HA 0.08 0.17 0.52 -0.75 4.13 4.14 2kk2A3 VAL 18 HB 0.09 -0.07 0.04 -0.04 2.12 2.14 2kk2A3 VAL 18 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 2kk2A3 VAL 18 HG23 0.04 0.01 -0.06 -0.04 0.95 0.89 2kk2A3 VAL 19 H 0.10 0.39 0.13 -0.55 8.24 8.30 2kk2A3 VAL 19 HA 0.02 0.00 -0.01 -0.75 4.13 3.39 2kk2A3 VAL 19 HB 0.19 0.09 -0.07 -0.04 2.12 2.29 2kk2A3 VAL 19 HG13 0.18 0.02 -0.04 -0.04 0.97 1.10 2kk2A3 VAL 19 HG23 0.16 0.03 -0.14 -0.04 0.95 0.96 2kk2A3 TRP 20 H 0.40 0.14 -0.22 -0.55 7.97 7.74 2kk2A3 TRP 20 HA 0.20 0.10 0.35 -0.75 4.62 4.51 2kk2A3 TRP 20 HB2 0.12 -0.01 0.05 -0.04 3.23 3.35 2kk2A3 TRP 20 HB3 0.09 -0.01 0.07 -0.04 3.23 3.34 2kk2A3 TRP 20 HD1 0.06 0.00 -0.11 -0.04 7.22 7.12 2kk2A3 TRP 20 HE1 0.01 0.05 -0.07 -0.04 10.20 10.15 2kk2A3 TRP 20 HE3 -0.20 -0.04 -0.08 -0.04 7.59 7.23 2kk2A3 TRP 20 HZ2 -0.03 0.05 -0.04 -0.04 7.44 7.38 2kk2A3 TRP 20 HZ3 -0.41 -0.00 -0.19 -0.04 7.13 6.49 2kk2A3 TRP 20 HH2 -0.09 0.13 -0.31 -0.04 7.19 6.88 2kk2A3 TYR 21 H 0.35 0.17 -0.06 -0.55 8.29 8.20 2kk2A3 TYR 21 HA -0.09 0.07 0.36 -0.75 4.56 4.14 2kk2A3 TYR 21 HB2 0.07 0.01 0.10 -0.04 3.06 3.20 2kk2A3 TYR 21 HB3 0.03 0.13 0.16 -0.04 2.98 3.25 2kk2A3 TYR 21 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.02 2kk2A3 TYR 21 HE2 -0.02 0.03 -0.05 -0.04 6.85 6.77 2kk2A3 GLU 22 H 0.09 0.58 -0.31 -0.55 8.60 8.41 2kk2A3 GLU 22 HA -0.18 0.00 0.05 -0.75 4.29 3.40 2kk2A3 GLU 22 HB2 0.01 0.01 -0.03 -0.04 2.09 2.04 2kk2A3 GLU 22 HB3 -0.03 0.00 -0.21 -0.04 1.99 1.71 2kk2A3 GLU 22 HG2 -0.59 -0.08 -0.21 -0.04 2.34 1.42 2kk2A3 GLU 22 HG3 -1.29 0.08 -0.25 -0.04 2.34 0.84 2kk2A3 CYS 23 H -0.09 0.54 -0.25 -0.55 8.50 8.14 2kk2A3 CYS 23 HA 0.00 0.08 0.67 -0.75 4.58 4.58 2kk2A3 CYS 23 HB2 0.15 0.04 0.01 -0.04 2.97 3.13 2kk2A3 CYS 23 HB3 0.16 0.03 -0.07 -0.04 2.97 3.06 2kk2A3 THR 24 H -0.31 0.28 -0.14 -0.55 8.28 7.56 2kk2A3 THR 24 HA -0.29 0.10 0.81 -0.75 4.39 4.26 2kk2A3 THR 24 HB -0.63 -0.04 -0.05 -0.04 4.32 3.56 2kk2A3 THR 24 HG23 -0.83 -0.01 -0.16 -0.04 1.22 0.19 2kk2A3 GLU 25 H -0.41 0.29 0.14 -0.55 8.60 8.07 2kk2A3 GLU 25 HA -0.26 0.26 0.84 -0.75 4.29 4.38 2kk2A3 GLU 25 HB2 -0.35 -0.05 -0.13 -0.04 2.09 1.52 2kk2A3 GLU 25 HB3 -1.10 -0.05 0.08 -0.04 1.99 0.87 2kk2A3 GLU 25 HG2 -0.20 -0.05 -0.03 -0.04 2.34 2.02 2kk2A3 GLU 25 HG3 -0.14 0.13 0.07 -0.04 2.34 2.36 2kk2A3 ASN 26 H -0.65 0.45 0.18 -0.55 8.53 7.96 2kk2A3 ASN 26 HA -0.25 0.05 0.48 -0.75 4.76 4.29 2kk2A3 ASN 26 HB2 -0.29 -0.01 0.05 -0.04 2.88 2.59 2kk2A3 ASN 26 HB3 -0.19 0.18 0.24 -0.04 2.79 2.97 2kk2A3 ASN 26 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2kk2A3 ASN 26 HD22 0.05 0.03 -0.06 -0.04 7.74 7.71 2kk2A3 THR 27 H -0.11 0.37 0.31 -0.55 8.28 8.30 2kk2A3 THR 27 HA -0.08 0.12 0.12 -0.75 4.39 3.80 2kk2A3 THR 27 HB -0.04 0.13 0.15 -0.04 4.32 4.51 2kk2A3 THR 27 HG23 -0.06 0.00 0.10 -0.04 1.22 1.22 2kk2A3 ALA 28 H -0.03 0.03 -0.30 -0.55 8.40 7.56 2kk2A3 ALA 28 HA -0.00 0.07 0.37 -0.75 4.34 4.02 2kk2A3 ALA 28 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 2kk2A3 ASN 29 H -0.02 0.29 -0.30 -0.55 8.53 7.95 2kk2A3 ASN 29 HA 0.02 0.07 0.30 -0.75 4.76 4.39 2kk2A3 ASN 29 HB2 0.07 -0.06 0.14 -0.04 2.88 2.99 2kk2A3 ASN 29 HB3 0.07 -0.01 -0.15 -0.04 2.79 2.66 2kk2A3 ASN 29 HD21 0.05 -0.15 -0.07 -0.04 7.03 6.81 2kk2A3 ASN 29 HD22 -0.02 0.54 0.14 -0.04 7.74 8.35 2kk2A3 CYS 30 H -0.05 0.41 0.09 -0.55 8.50 8.41 2kk2A3 CYS 30 HA -0.02 0.03 0.34 -0.75 4.58 4.18 2kk2A3 CYS 30 HB2 -0.14 0.13 -0.77 -0.04 2.97 2.15 2kk2A3 CYS 30 HB3 -0.16 -0.00 -0.41 -0.04 2.97 2.36 2kk2A3 GLY 31 H -0.02 0.40 0.28 -0.55 8.43 8.54 2kk2A3 GLY 31 HA2 -0.04 -0.02 0.20 -0.51 4.01 3.65 2kk2A3 GLY 31 HA3 -0.02 0.18 0.51 -0.51 4.01 4.17 2kk2A3 THR 32 H -0.01 0.53 0.37 -0.55 8.28 8.63 2kk2A3 THR 32 HA 0.01 0.07 0.32 -0.75 4.39 4.04 2kk2A3 THR 32 HB 0.00 -0.02 0.13 -0.04 4.32 4.39 2kk2A3 THR 32 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 2kk2A3 ALA 33 H 0.01 0.15 -0.10 -0.55 8.40 7.91 2kk2A3 ALA 33 HA 0.02 0.09 0.40 -0.75 4.34 4.09 2kk2A3 ALA 33 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 2kk2A3 CYS 34 H 0.03 0.12 -0.25 -0.55 8.50 7.85 2kk2A3 CYS 34 HA 0.04 0.08 0.55 -0.75 4.58 4.49 2kk2A3 CYS 34 HB2 0.08 0.15 0.13 -0.04 2.97 3.29 2kk2A3 CYS 34 HB3 0.07 0.06 0.27 -0.04 2.97 3.32 2kk2A3 CYS 35 H 0.07 0.62 0.01 -0.55 8.50 8.65 2kk2A3 CYS 35 HA 0.32 -0.03 0.30 -0.75 4.58 4.42 2kk2A3 CYS 35 HB2 0.06 0.06 0.06 -0.04 2.97 3.11 2kk2A3 CYS 35 HB3 0.12 -0.02 0.01 -0.04 2.97 3.04 2kk2A3 ASP 36 H 0.07 0.37 -0.38 -0.55 8.40 7.91 2kk2A3 ASP 36 HA 0.08 0.02 0.46 -0.75 4.63 4.43 2kk2A3 ASP 36 HB2 0.03 0.08 0.12 -0.04 2.71 2.90 2kk2A3 ASP 36 HB3 0.03 0.06 0.03 -0.04 2.70 2.77 2kk2A3 SER 37 H 0.04 0.34 -0.12 -0.55 8.46 8.17 2kk2A3 SER 37 HA -0.01 0.11 0.82 -0.75 4.49 4.65 2kk2A3 SER 37 HB2 -0.02 0.07 0.17 -0.04 3.95 4.12 2kk2A3 SER 37 HB3 -0.04 0.08 0.17 -0.04 3.93 4.10 2kk2A3 CYS 38 H 0.03 0.41 0.09 -0.55 8.50 8.48 2kk2A3 CYS 38 HA -0.24 0.21 0.71 -0.75 4.58 4.51 2kk2A3 CYS 38 HB2 -0.01 0.03 -0.05 -0.04 2.97 2.89 2kk2A3 CYS 38 HB3 -0.33 -0.14 0.01 -0.04 2.97 2.46 2kk2A3 PHE 39 H 0.12 0.38 -0.22 -0.55 8.34 8.08 2kk2A3 PHE 39 HA 0.11 0.28 0.74 -0.75 4.62 4.99 2kk2A3 PHE 39 HB2 0.13 0.20 -0.12 -0.04 3.15 3.31 2kk2A3 PHE 39 HB3 0.16 -0.17 -0.53 -0.04 3.06 2.47 2kk2A3 PHE 39 HD2 0.18 0.06 -0.27 -0.04 7.28 7.21 2kk2A3 PHE 39 HE2 0.22 -0.05 -0.36 -0.04 7.38 7.15 2kk2A3 PHE 39 HZ 0.39 -0.13 -0.23 -0.04 7.32 7.31 2kk2A3 GLU 40 H 0.26 0.43 0.20 -0.55 8.60 8.95 2kk2A3 GLU 40 HA 0.12 0.25 0.85 -0.75 4.29 4.75 2kk2A3 GLU 40 HB2 0.10 -0.00 0.00 -0.04 2.09 2.15 2kk2A3 GLU 40 HB3 0.07 -0.08 0.12 -0.04 1.99 2.06 2kk2A3 GLU 40 HG2 0.06 0.22 -0.46 -0.04 2.34 2.11 2kk2A3 GLU 40 HG3 0.05 0.05 -0.23 -0.04 2.34 2.17 2kk2A3 LEU 41 H 0.08 0.22 0.16 -0.55 8.37 8.28 2kk2A3 LEU 41 HA 0.05 0.12 0.35 -0.75 4.35 4.12 2kk2A3 LEU 41 HB2 0.11 0.05 -0.04 -0.04 1.64 1.73 2kk2A3 LEU 41 HB3 0.06 0.03 0.17 -0.04 1.64 1.86 2kk2A3 LEU 41 HG 0.07 -0.03 -0.08 -0.04 1.64 1.56 2kk2A3 LEU 41 HD13 0.06 0.03 -0.01 -0.04 0.93 0.97 2kk2A3 LEU 41 HD23 0.04 0.02 0.07 -0.04 0.89 0.98 2kk2A3 THR 42 H 0.06 0.19 0.19 -0.55 8.28 8.17 2kk2A3 THR 42 HA -0.05 0.06 0.42 -0.75 4.39 4.07 2kk2A3 THR 42 HB -0.22 0.04 0.11 -0.04 4.32 4.20 2kk2A3 THR 42 HG23 -0.59 0.01 0.00 -0.04 1.22 0.61 2kk2A3 GLY 43 H 0.24 0.28 -0.13 -0.55 8.43 8.28 2kk2A3 GLY 43 HA2 0.28 -0.05 0.45 -0.51 4.01 4.18 2kk2A3 GLY 43 HA3 0.29 0.15 0.31 -0.51 4.01 4.25 2kk2A3 ASN 44 H 0.16 0.40 -0.69 -0.55 8.53 7.86 2kk2A3 ASN 44 HA 0.19 0.15 0.19 -0.75 4.76 4.54 2kk2A3 ASN 44 HB2 0.15 0.13 -0.30 -0.04 2.88 2.81 2kk2A3 ASN 44 HB3 0.09 0.08 -0.12 -0.04 2.79 2.80 2kk2A3 ASN 44 HD21 0.14 0.51 -0.26 -0.04 7.03 7.38 2kk2A3 ASN 44 HD22 0.07 -0.08 -0.27 -0.04 7.74 7.43 2kk2A3 THR 45 H 0.05 0.48 -0.18 -0.55 8.28 8.08 2kk2A3 THR 45 HA 0.02 0.00 0.28 -0.75 4.39 3.94 2kk2A3 THR 45 HB -0.01 0.11 0.11 -0.04 4.32 4.49 2kk2A3 THR 45 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.04 2kk2A3 MET 46 H 0.05 0.58 -0.22 -0.55 8.47 8.33 2kk2A3 MET 46 HA 0.10 0.02 0.41 -0.75 4.52 4.29 2kk2A3 MET 46 HB2 0.13 0.04 0.14 -0.04 2.15 2.42 2kk2A3 MET 46 HB3 0.22 -0.05 0.03 -0.04 2.03 2.18 2kk2A3 MET 46 HG2 0.01 -0.03 0.01 -0.04 2.63 2.58 2kk2A3 MET 46 HG3 -0.05 0.18 0.04 -0.04 2.56 2.69 2kk2A3 MET 46 HE3 0.04 0.01 -0.00 -0.04 2.10 2.10 2kk2A3 CYS 47 H 0.04 0.62 -0.20 -0.55 8.50 8.41 2kk2A3 CYS 47 HA -0.31 -0.03 0.38 -0.75 4.58 3.88 2kk2A3 CYS 47 HB2 -0.44 0.00 0.04 -0.04 2.97 2.54 2kk2A3 CYS 47 HB3 0.01 0.18 0.17 -0.04 2.97 3.28 2kk2A3 LEU 48 H 0.01 0.68 -0.07 -0.55 8.37 8.43 2kk2A3 LEU 48 HA -0.04 -0.06 0.33 -0.75 4.35 3.83 2kk2A3 LEU 48 HB2 0.01 0.13 0.13 -0.04 1.64 1.87 2kk2A3 LEU 48 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.52 2kk2A3 LEU 48 HG 0.03 0.16 -0.03 -0.04 1.64 1.76 2kk2A3 LEU 48 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 2kk2A3 LEU 48 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2kk2A3 LEU 49 H 0.01 0.72 -0.11 -0.55 8.37 8.45 2kk2A3 LEU 49 HA -0.00 -0.03 0.33 -0.75 4.35 3.89 2kk2A3 LEU 49 HB2 0.05 0.12 0.17 -0.04 1.64 1.94 2kk2A3 LEU 49 HB3 0.05 -0.02 -0.07 -0.04 1.64 1.57 2kk2A3 LEU 49 HG 0.01 -0.04 0.01 -0.04 1.64 1.58 2kk2A3 LEU 49 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2kk2A3 LEU 49 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2kk2A3 GLN 50 H -0.03 0.57 -0.18 -0.55 8.47 8.28 2kk2A3 GLN 50 HA -0.03 0.00 0.58 -0.75 4.36 4.16 2kk2A3 GLN 50 HB2 -0.04 -0.01 0.11 -0.04 2.15 2.16 2kk2A3 GLN 50 HB3 -0.74 0.08 0.15 -0.04 2.02 1.46 2kk2A3 GLN 50 HG2 -0.95 -0.10 -0.06 -0.04 2.40 1.25 2kk2A3 GLN 50 HG3 -0.35 0.14 -0.08 -0.04 2.39 2.05 2kk2A3 GLN 50 HE21 0.11 -0.01 -0.04 -0.04 6.97 6.98 2kk2A3 GLN 50 HE22 0.20 -0.03 -0.01 -0.04 7.69 7.81 2kk2A3 ALA 51 H -0.19 0.62 0.01 -0.55 8.40 8.29 2kk2A3 ALA 51 HA -0.18 0.16 0.37 -0.75 4.34 3.94 2kk2A3 ALA 51 HB3 -0.11 -0.01 0.02 -0.04 1.41 1.27 2kk2A3 GLY 52 H -0.06 0.56 -0.19 -0.55 8.43 8.19 2kk2A3 GLY 52 HA2 -0.04 -0.02 0.55 -0.51 4.01 3.99 2kk2A3 GLY 52 HA3 -0.03 -0.01 0.29 -0.51 4.01 3.75 2kk2A3 ALA 53 H -0.06 0.63 -0.56 -0.55 8.40 7.86 2kk2A3 ALA 53 HA -0.01 -0.03 0.44 -0.75 4.34 3.98 2kk2A3 ALA 53 HB3 -0.01 0.03 0.19 -0.04 1.41 1.58 2kk2A3 ALA 54 H -0.01 0.35 0.44 -0.55 8.40 8.64 2kk2A3 ALA 54 HA -0.00 0.01 0.37 -0.75 4.34 3.96 2kk2A3 ALA 54 HB3 0.00 0.03 -0.04 -0.04 1.41 1.36 2kk2A3 GLY 55 H -0.01 0.06 -0.08 -0.55 8.43 7.85 2kk2A3 GLY 55 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.80 2kk2A3 GLY 55 HA3 -0.01 0.16 0.40 -0.51 4.01 4.05 2kk2A3 SER 56 H -0.03 0.18 -0.59 -0.55 8.46 7.48 2kk2A3 SER 56 HA -0.05 0.14 0.28 -0.75 4.49 4.11 2kk2A3 SER 56 HB2 -0.02 -0.04 -0.10 -0.04 3.95 3.74 2kk2A3 SER 56 HB3 -0.03 0.09 -0.03 -0.04 3.93 3.93 2kk2A3 GLY 57 H -0.04 0.09 0.19 -0.55 8.43 8.13 2kk2A3 GLY 57 HA2 -0.04 -0.04 0.43 -0.51 4.01 3.85 2kk2A3 GLY 57 HA3 -0.06 0.19 0.78 -0.51 4.01 4.41 2kk2A3 CYS 58 H -0.07 0.21 -0.30 -0.55 8.50 7.79 2kk2A3 CYS 58 HA -0.06 0.21 0.46 -0.75 4.58 4.44 2kk2A3 CYS 58 HB2 -0.08 0.02 -0.21 -0.04 2.97 2.66 2kk2A3 CYS 58 HB3 -0.07 -0.06 -0.62 -0.04 2.97 2.18 2kk2A3 ASP 59 H -0.04 0.78 0.24 -0.55 8.40 8.83 2kk2A3 ASP 59 HA -0.02 0.15 0.72 -0.75 4.63 4.73 2kk2A3 ASP 59 HB2 -0.02 0.13 0.08 -0.04 2.71 2.87 2kk2A3 ASP 59 HB3 -0.01 0.05 0.25 -0.04 2.70 2.94 2kk2A3 MET 60 H -0.02 0.39 -0.08 -0.55 8.47 8.21 2kk2A3 MET 60 HA -0.02 -0.02 0.61 -0.75 4.52 4.34 2kk2A3 MET 60 HB2 -0.02 0.07 0.08 -0.04 2.15 2.25 2kk2A3 MET 60 HB3 -0.02 0.03 0.18 -0.04 2.03 2.18 2kk2A3 MET 60 HG2 -0.04 -0.06 -0.20 -0.04 2.63 2.29 2kk2A3 MET 60 HG3 -0.03 0.05 -0.09 -0.04 2.56 2.44 2kk2A3 MET 60 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 2kk2A3 GLU 61 H -0.01 0.52 -0.63 -0.55 8.60 7.94 2kk2A3 GLU 61 HA -0.00 0.04 0.11 -0.75 4.29 3.69 2kk2A3 GLU 61 HB2 -0.00 0.07 -0.13 -0.04 2.09 1.99 2kk2A3 GLU 61 HB3 -0.00 0.06 0.12 -0.04 1.99 2.12 2kk2A3 GLU 61 HG2 0.00 -0.10 0.00 -0.04 2.34 2.20 2kk2A3 GLU 61 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31