============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 4 0.840 59.065 -63.259 25.150 -99.200 -91.000 TYR 13 0.840 55.780 -67.149 41.343 -99.200 -91.000 TYR 32 0.840 60.406 -62.151 39.681 -99.200 -91.000 TYR 45 0.840 47.043 -57.156 21.831 -99.200 -91.000 TYR 51 0.840 44.644 -62.399 20.629 -99.200 -91.000 HIS 55 0.900 41.142 -64.644 20.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kc4R1 GLU 19 HA 0.01 -0.01 0.12 -0.75 4.29 3.65 3kc4R1 GLU 19 HB2 -0.14 -0.11 0.11 -0.04 2.09 1.91 3kc4R1 GLU 19 HB3 -0.05 0.02 0.03 -0.04 1.99 1.95 3kc4R1 GLU 19 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 3kc4R1 GLU 19 HG3 -0.13 -0.02 0.02 -0.04 2.34 2.16 3kc4R1 ILE 20 H -0.08 0.04 0.09 -0.55 8.25 7.75 3kc4R1 ILE 20 HA 0.04 0.17 -0.11 -0.75 4.18 3.54 3kc4R1 ILE 20 HB -0.03 -0.02 -0.02 -0.04 1.89 1.78 3kc4R1 ILE 20 HG12 -0.03 -0.02 -0.01 -0.04 1.49 1.39 3kc4R1 ILE 20 HG13 -0.05 -0.01 -0.02 -0.04 1.21 1.09 3kc4R1 ILE 20 HG23 -0.09 -0.00 -0.01 -0.04 0.93 0.78 3kc4R1 ILE 20 HD13 0.03 0.01 0.00 -0.04 0.88 0.88 3kc4R1 ASP 21 H -0.23 0.21 0.10 -0.55 8.40 7.93 3kc4R1 ASP 21 HA -1.13 0.25 0.90 -0.75 4.63 3.90 3kc4R1 ASP 21 HB2 -0.23 0.01 -0.05 -0.04 2.71 2.40 3kc4R1 ASP 21 HB3 -0.29 -0.14 -0.01 -0.04 2.70 2.21 3kc4R1 TYR 22 H -0.67 -0.60 0.23 -0.55 8.29 6.70 3kc4R1 TYR 22 HA -0.02 0.15 0.45 -0.75 4.56 4.39 3kc4R1 TYR 22 HB2 -0.02 0.04 -0.02 -0.04 3.06 3.02 3kc4R1 TYR 22 HB3 -0.02 0.14 -0.09 -0.04 2.98 2.97 3kc4R1 TYR 22 HD2 -0.01 0.07 -0.29 -0.04 7.15 6.88 3kc4R1 TYR 22 HE2 -0.01 0.07 -0.13 -0.04 6.85 6.73 3kc4R1 LYS 23 H -0.27 -0.29 0.16 -0.55 8.42 7.46 3kc4R1 LYS 23 HA 0.04 0.26 0.72 -0.75 4.32 4.58 3kc4R1 LYS 23 HB2 0.03 0.04 0.21 -0.04 1.87 2.11 3kc4R1 LYS 23 HB3 0.13 0.11 0.05 -0.04 1.79 2.03 3kc4R1 LYS 23 HG2 -0.14 -0.21 0.09 -0.04 1.46 1.16 3kc4R1 LYS 23 HG3 -0.03 0.03 -0.00 -0.04 1.46 1.41 3kc4R1 LYS 23 HD2 0.08 0.03 0.02 -0.04 1.69 1.78 3kc4R1 LYS 23 HD3 0.27 0.04 -0.02 -0.04 1.68 1.93 3kc4R1 LYS 23 HE2 0.17 0.03 -0.00 -0.04 2.99 3.15 3kc4R1 LYS 23 HE3 0.12 0.02 0.02 -0.04 2.99 3.11 3kc4R1 ASP 24 H -0.11 0.08 -0.41 -0.55 8.40 7.41 3kc4R1 ASP 24 HA -0.04 0.18 0.54 -0.75 4.63 4.55 3kc4R1 ASP 24 HB2 -0.12 -0.04 0.06 -0.04 2.71 2.58 3kc4R1 ASP 24 HB3 -0.06 0.00 0.11 -0.04 2.70 2.71 3kc4R1 ILE 25 H -0.02 0.26 -0.25 -0.55 8.25 7.69 3kc4R1 ILE 25 HA -0.01 0.13 0.19 -0.75 4.18 3.74 3kc4R1 ILE 25 HB -0.00 -0.06 0.02 -0.04 1.89 1.81 3kc4R1 ILE 25 HG12 0.02 0.23 0.02 -0.04 1.49 1.72 3kc4R1 ILE 25 HG13 0.00 -0.15 -0.08 -0.04 1.21 0.94 3kc4R1 ILE 25 HG23 -0.00 0.04 -0.06 -0.04 0.93 0.87 3kc4R1 ILE 25 HD13 0.01 0.05 0.05 -0.04 0.88 0.95 3kc4R1 ALA 26 H -0.02 0.06 -0.19 -0.55 8.40 7.71 3kc4R1 ALA 26 HA -0.01 0.11 0.33 -0.75 4.34 4.02 3kc4R1 ALA 26 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.37 3kc4R1 THR 27 H -0.03 0.10 -0.18 -0.55 8.28 7.62 3kc4R1 THR 27 HA -0.02 0.01 0.23 -0.75 4.39 3.85 3kc4R1 THR 27 HB -0.05 0.14 -0.01 -0.04 4.32 4.36 3kc4R1 THR 27 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.04 3kc4R1 LEU 28 H -0.02 0.28 -0.52 -0.55 8.37 7.57 3kc4R1 LEU 28 HA -0.00 -0.02 0.25 -0.75 4.35 3.83 3kc4R1 LEU 28 HB2 -0.00 0.10 0.08 -0.04 1.64 1.77 3kc4R1 LEU 28 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.59 3kc4R1 LEU 28 HG -0.02 0.05 -0.06 -0.04 1.64 1.57 3kc4R1 LEU 28 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 3kc4R1 LEU 28 HD23 -0.05 -0.08 -0.18 -0.04 0.89 0.55 3kc4R1 LYS 29 H -0.00 0.41 0.02 -0.55 8.42 8.29 3kc4R1 LYS 29 HA 0.01 -0.04 0.47 -0.75 4.32 4.01 3kc4R1 LYS 29 HB2 0.00 0.07 0.04 -0.04 1.87 1.94 3kc4R1 LYS 29 HB3 0.01 0.01 0.17 -0.04 1.79 1.94 3kc4R1 LYS 29 HG2 -0.00 -0.11 0.05 -0.04 1.46 1.35 3kc4R1 LYS 29 HG3 -0.00 0.21 0.18 -0.04 1.46 1.80 3kc4R1 LYS 29 HD2 -0.00 -0.06 0.00 -0.04 1.69 1.60 3kc4R1 LYS 29 HD3 0.00 0.02 0.03 -0.04 1.68 1.70 3kc4R1 LYS 29 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 3kc4R1 LYS 29 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 3kc4R1 ASN 30 H 0.03 0.32 -0.63 -0.55 8.53 7.71 3kc4R1 ASN 30 HA 0.02 0.07 0.00 -0.75 4.76 4.10 3kc4R1 ASN 30 HB2 0.00 0.05 0.14 -0.04 2.88 3.03 3kc4R1 ASN 30 HB3 -0.02 -0.07 -0.05 -0.04 2.79 2.61 3kc4R1 ASN 30 HD21 -0.02 -0.12 -0.17 -0.04 7.03 6.68 3kc4R1 ASN 30 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 3kc4R1 TYR 31 H 0.15 0.14 0.10 -0.55 8.29 8.13 3kc4R1 TYR 31 HA 0.01 0.02 0.29 -0.75 4.56 4.13 3kc4R1 TYR 31 HB2 0.01 0.02 0.15 -0.04 3.06 3.20 3kc4R1 TYR 31 HB3 0.02 -0.02 0.04 -0.04 2.98 2.98 3kc4R1 TYR 31 HD2 0.04 0.04 0.05 -0.04 7.15 7.24 3kc4R1 TYR 31 HE2 0.12 0.02 -0.02 -0.04 6.85 6.93 3kc4R1 ILE 32 H 0.11 0.20 -0.10 -0.55 8.25 7.91 3kc4R1 ILE 32 HA 0.07 0.16 0.74 -0.75 4.18 4.39 3kc4R1 ILE 32 HB 0.02 -0.07 0.11 -0.04 1.89 1.91 3kc4R1 ILE 32 HG12 0.02 -0.06 -0.13 -0.04 1.49 1.28 3kc4R1 ILE 32 HG13 0.01 0.24 -0.39 -0.04 1.21 1.03 3kc4R1 ILE 32 HG23 -0.02 -0.04 -0.13 -0.04 0.93 0.71 3kc4R1 ILE 32 HD13 -0.02 -0.04 -0.17 -0.04 0.88 0.62 3kc4R1 THR 33 H 0.02 0.04 0.07 -0.55 8.28 7.87 3kc4R1 THR 33 HA 0.02 0.15 0.43 -0.75 4.39 4.24 3kc4R1 THR 33 HB 0.01 -0.09 0.04 -0.04 4.32 4.24 3kc4R1 THR 33 HG23 0.01 0.01 -0.31 -0.04 1.22 0.89 3kc4R1 GLU 34 H 0.01 0.47 0.39 -0.55 8.60 8.92 3kc4R1 GLU 34 HA -0.00 0.30 0.59 -0.75 4.29 4.42 3kc4R1 GLU 34 HB2 0.00 0.08 -0.02 -0.04 2.09 2.11 3kc4R1 GLU 34 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.93 3kc4R1 GLU 34 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 3kc4R1 GLU 34 HG3 -0.02 0.00 -0.09 -0.04 2.34 2.20 3kc4R1 SER 35 H -0.01 -0.40 0.28 -0.55 8.46 7.78 3kc4R1 SER 35 HA 0.00 0.15 0.53 -0.75 4.49 4.43 3kc4R1 SER 35 HB2 0.01 -0.00 0.08 -0.04 3.95 3.99 3kc4R1 SER 35 HB3 0.01 0.12 -0.01 -0.04 3.93 4.00 3kc4R1 GLY 36 H -0.01 -0.20 0.23 -0.55 8.43 7.90 3kc4R1 GLY 36 HA2 -0.02 0.29 0.22 -0.51 4.01 3.99 3kc4R1 GLY 36 HA3 0.01 0.09 0.49 -0.51 4.01 4.09 3kc4R1 LYS 37 H -0.01 -0.10 0.22 -0.55 8.42 7.97 3kc4R1 LYS 37 HA -0.02 0.20 0.76 -0.75 4.32 4.51 3kc4R1 LYS 37 HB2 -0.00 0.19 -0.01 -0.04 1.87 2.01 3kc4R1 LYS 37 HB3 -0.00 0.04 -0.06 -0.04 1.79 1.73 3kc4R1 LYS 37 HG2 0.00 -0.09 -0.23 -0.04 1.46 1.11 3kc4R1 LYS 37 HG3 0.00 -0.01 -0.21 -0.04 1.46 1.20 3kc4R1 LYS 37 HD2 0.00 0.04 -0.14 -0.04 1.69 1.55 3kc4R1 LYS 37 HD3 0.00 0.01 -0.11 -0.04 1.68 1.54 3kc4R1 LYS 37 HE2 0.01 -0.01 -0.13 -0.04 2.99 2.81 3kc4R1 LYS 37 HE3 0.01 0.00 -0.09 -0.04 2.99 2.87 3kc4R1 ILE 38 H -0.01 0.16 0.18 -0.55 8.25 8.02 3kc4R1 ILE 38 HA -0.01 0.47 0.89 -0.75 4.18 4.77 3kc4R1 ILE 38 HB -0.01 -0.03 0.21 -0.04 1.89 2.02 3kc4R1 ILE 38 HG12 -0.02 -0.04 0.04 -0.04 1.49 1.43 3kc4R1 ILE 38 HG13 -0.01 -0.00 -0.05 -0.04 1.21 1.11 3kc4R1 ILE 38 HG23 -0.01 0.05 -0.02 -0.04 0.93 0.90 3kc4R1 ILE 38 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 3kc4R1 VAL 39 H -0.01 0.42 0.26 -0.55 8.24 8.37 3kc4R1 VAL 39 HA -0.00 0.14 0.71 -0.75 4.13 4.22 3kc4R1 VAL 39 HB 0.00 0.02 0.12 -0.04 2.12 2.22 3kc4R1 VAL 39 HG13 0.00 0.01 -0.33 -0.04 0.97 0.61 3kc4R1 VAL 39 HG23 0.00 0.06 -0.07 -0.04 0.95 0.90 3kc4R1 PRO 40 HA -0.01 0.14 0.72 -0.51 4.44 4.77 3kc4R1 PRO 40 HB2 -0.01 -0.08 0.04 -0.04 2.28 2.19 3kc4R1 PRO 40 HB3 -0.01 0.06 0.15 -0.04 2.02 2.17 3kc4R1 PRO 40 HG2 -0.00 0.08 0.08 -0.04 2.03 2.14 3kc4R1 PRO 40 HG3 -0.00 0.09 0.06 -0.04 2.03 2.14 3kc4R1 PRO 40 HD2 -0.00 0.13 0.23 -0.04 3.68 4.00 3kc4R1 PRO 40 HD3 -0.00 0.19 0.17 -0.04 3.65 3.97 3kc4R1 SER 41 H -0.02 0.23 0.22 -0.55 8.46 8.34 3kc4R1 SER 41 HA -0.06 0.14 0.54 -0.75 4.49 4.36 3kc4R1 SER 41 HB2 -0.10 0.09 -0.01 -0.04 3.95 3.90 3kc4R1 SER 41 HB3 -0.05 0.04 0.06 -0.04 3.93 3.93 3kc4R1 ARG 42 H -0.02 0.07 -0.27 -0.55 8.46 7.69 3kc4R1 ARG 42 HA -0.03 0.13 0.11 -0.75 4.34 3.80 3kc4R1 ARG 42 HB2 -0.01 0.04 -0.05 -0.04 1.90 1.83 3kc4R1 ARG 42 HB3 -0.01 0.08 0.07 -0.04 1.80 1.89 3kc4R1 ARG 42 HG2 -0.02 0.04 0.04 -0.04 1.67 1.69 3kc4R1 ARG 42 HG3 -0.02 -0.19 0.12 -0.04 1.67 1.54 3kc4R1 ARG 42 HD2 -0.01 0.05 0.02 -0.04 3.22 3.23 3kc4R1 ARG 42 HD3 -0.01 0.02 0.03 -0.04 3.22 3.21 3kc4R1 ILE 43 H -0.02 -0.01 -0.88 -0.55 8.25 6.78 3kc4R1 ILE 43 HA -0.00 0.12 0.20 -0.75 4.18 3.74 3kc4R1 ILE 43 HB -0.00 -0.03 0.09 -0.04 1.89 1.90 3kc4R1 ILE 43 HG12 -0.00 0.06 -0.06 -0.04 1.49 1.45 3kc4R1 ILE 43 HG13 -0.01 -0.25 -0.13 -0.04 1.21 0.78 3kc4R1 ILE 43 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 3kc4R1 ILE 43 HD13 -0.00 0.07 0.06 -0.04 0.88 0.97 3kc4R1 THR 44 H -0.01 0.04 -0.01 -0.55 8.28 7.76 3kc4R1 THR 44 HA 0.04 0.11 0.42 -0.75 4.39 4.20 3kc4R1 THR 44 HB 0.06 0.04 0.01 -0.04 4.32 4.39 3kc4R1 THR 44 HG23 0.06 0.05 0.12 -0.04 1.22 1.41 3kc4R1 GLY 45 H -0.03 0.23 -0.32 -0.55 8.43 7.75 3kc4R1 GLY 45 HA2 -0.03 0.01 0.13 -0.51 4.01 3.61 3kc4R1 GLY 45 HA3 -0.01 0.13 0.62 -0.51 4.01 4.24 3kc4R1 THR 46 H -0.12 0.06 -0.02 -0.55 8.28 7.64 3kc4R1 THR 46 HA -0.42 0.04 0.48 -0.75 4.39 3.74 3kc4R1 THR 46 HB -0.25 -0.06 0.14 -0.04 4.32 4.10 3kc4R1 THR 46 HG23 -0.58 0.01 -0.06 -0.04 1.22 0.56 3kc4R1 ARG 47 H -0.21 0.09 0.14 -0.55 8.46 7.92 3kc4R1 ARG 47 HA -0.16 0.11 0.15 -0.75 4.34 3.69 3kc4R1 ARG 47 HB2 -0.91 -0.10 0.12 -0.04 1.90 0.97 3kc4R1 ARG 47 HB3 -0.40 0.01 0.11 -0.04 1.80 1.47 3kc4R1 ARG 47 HG2 -0.15 0.17 0.12 -0.04 1.67 1.76 3kc4R1 ARG 47 HG3 -0.20 -0.02 0.16 -0.04 1.67 1.56 3kc4R1 ARG 47 HD2 -0.63 -0.05 0.05 -0.04 3.22 2.55 3kc4R1 ARG 47 HD3 -0.17 0.05 0.05 -0.04 3.22 3.11 3kc4R1 ALA 48 H -0.10 0.19 0.13 -0.55 8.40 8.07 3kc4R1 ALA 48 HA -0.04 0.12 0.36 -0.75 4.34 4.02 3kc4R1 ALA 48 HB3 -0.04 0.01 0.11 -0.04 1.41 1.46 3kc4R1 LYS 49 H -0.06 0.11 -0.03 -0.55 8.42 7.90 3kc4R1 LYS 49 HA 0.02 0.08 0.31 -0.75 4.32 3.97 3kc4R1 LYS 49 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 3kc4R1 LYS 49 HB3 0.03 0.00 0.02 -0.04 1.79 1.80 3kc4R1 LYS 49 HG2 0.07 0.00 -0.06 -0.04 1.46 1.43 3kc4R1 LYS 49 HG3 0.03 0.01 0.05 -0.04 1.46 1.51 3kc4R1 LYS 49 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 3kc4R1 LYS 49 HD3 0.08 0.02 -0.05 -0.04 1.68 1.68 3kc4R1 LYS 49 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 3kc4R1 LYS 49 HE3 0.03 0.02 -0.01 -0.04 2.99 3.00 3kc4R1 TYR 50 H 0.06 0.03 -0.35 -0.55 8.29 7.47 3kc4R1 TYR 50 HA -0.01 0.05 0.28 -0.75 4.56 4.13 3kc4R1 TYR 50 HB2 -0.07 0.20 0.11 -0.04 3.06 3.26 3kc4R1 TYR 50 HB3 -0.03 0.03 -0.03 -0.04 2.98 2.91 3kc4R1 TYR 50 HD2 -0.01 -0.04 0.01 -0.04 7.15 7.07 3kc4R1 TYR 50 HE2 0.09 0.03 0.02 -0.04 6.85 6.95 3kc4R1 GLN 51 H 0.06 0.53 -0.18 -0.55 8.47 8.33 3kc4R1 GLN 51 HA 0.02 -0.03 0.15 -0.75 4.36 3.75 3kc4R1 GLN 51 HB2 -0.02 -0.00 0.04 -0.04 2.15 2.13 3kc4R1 GLN 51 HB3 -0.00 0.18 0.16 -0.04 2.02 2.32 3kc4R1 GLN 51 HG2 -0.01 -0.10 0.01 -0.04 2.40 2.26 3kc4R1 GLN 51 HG3 0.00 0.03 -0.23 -0.04 2.39 2.15 3kc4R1 GLN 51 HE21 -0.02 0.13 0.03 -0.04 6.97 7.08 3kc4R1 GLN 51 HE22 -0.02 -0.26 0.10 -0.04 7.69 7.47 3kc4R1 ARG 52 H 0.03 0.36 -0.12 -0.55 8.46 8.18 3kc4R1 ARG 52 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 3kc4R1 ARG 52 HB2 0.03 0.10 0.22 -0.04 1.90 2.21 3kc4R1 ARG 52 HB3 0.02 -0.02 0.06 -0.04 1.80 1.81 3kc4R1 ARG 52 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 3kc4R1 ARG 52 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 3kc4R1 ARG 52 HD2 0.00 -0.07 -0.11 -0.04 3.22 3.00 3kc4R1 ARG 52 HD3 0.02 0.25 0.07 -0.04 3.22 3.52 3kc4R1 GLN 53 H 0.04 0.36 0.03 -0.55 8.47 8.36 3kc4R1 GLN 53 HA 0.03 -0.04 0.40 -0.75 4.36 3.99 3kc4R1 GLN 53 HB2 0.04 0.17 0.17 -0.04 2.15 2.49 3kc4R1 GLN 53 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 3kc4R1 GLN 53 HG2 0.04 -0.05 0.05 -0.04 2.40 2.40 3kc4R1 GLN 53 HG3 0.05 0.08 0.14 -0.04 2.39 2.62 3kc4R1 GLN 53 HE21 0.07 -0.05 -0.03 -0.04 6.97 6.92 3kc4R1 GLN 53 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 3kc4R1 LEU 54 H 0.03 0.50 -0.23 -0.55 8.37 8.12 3kc4R1 LEU 54 HA 0.01 0.15 0.27 -0.75 4.35 4.03 3kc4R1 LEU 54 HB2 0.01 0.04 0.07 -0.04 1.64 1.73 3kc4R1 LEU 54 HB3 0.00 -0.07 -0.11 -0.04 1.64 1.42 3kc4R1 LEU 54 HG -0.01 0.16 -0.10 -0.04 1.64 1.64 3kc4R1 LEU 54 HD13 0.01 -0.05 -0.20 -0.04 0.93 0.66 3kc4R1 LEU 54 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.78 3kc4R1 ALA 55 H 0.01 0.72 0.06 -0.55 8.40 8.65 3kc4R1 ALA 55 HA 0.00 -0.03 0.29 -0.75 4.34 3.85 3kc4R1 ALA 55 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 3kc4R1 ARG 56 H 0.01 0.35 -0.10 -0.55 8.46 8.17 3kc4R1 ARG 56 HA 0.02 -0.03 0.37 -0.75 4.34 3.94 3kc4R1 ARG 56 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 3kc4R1 ARG 56 HB3 0.02 0.27 0.11 -0.04 1.80 2.16 3kc4R1 ARG 56 HG2 0.01 0.05 -0.10 -0.04 1.67 1.58 3kc4R1 ARG 56 HG3 0.00 -0.06 -0.11 -0.04 1.67 1.46 3kc4R1 ARG 56 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 3kc4R1 ARG 56 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3kc4R1 ALA 57 H 0.03 0.44 -0.20 -0.55 8.40 8.12 3kc4R1 ALA 57 HA 0.04 -0.03 0.28 -0.75 4.34 3.88 3kc4R1 ALA 57 HB3 0.13 0.05 0.08 -0.04 1.41 1.63 3kc4R1 ILE 58 H 0.03 0.68 0.06 -0.55 8.25 8.47 3kc4R1 ILE 58 HA 0.02 -0.03 0.41 -0.75 4.18 3.82 3kc4R1 ILE 58 HB -0.01 0.21 0.17 -0.04 1.89 2.22 3kc4R1 ILE 58 HG12 0.00 -0.06 -0.00 -0.04 1.49 1.39 3kc4R1 ILE 58 HG13 0.01 0.10 0.07 -0.04 1.21 1.36 3kc4R1 ILE 58 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.63 3kc4R1 ILE 58 HD13 -0.00 -0.04 -0.19 -0.04 0.88 0.60 3kc4R1 LYS 59 H -0.01 0.69 -0.09 -0.55 8.42 8.46 3kc4R1 LYS 59 HA -0.11 -0.03 0.30 -0.75 4.32 3.73 3kc4R1 LYS 59 HB2 0.01 0.14 0.15 -0.04 1.87 2.13 3kc4R1 LYS 59 HB3 0.00 -0.07 0.00 -0.04 1.79 1.68 3kc4R1 LYS 59 HG2 -0.06 -0.05 0.02 -0.04 1.46 1.33 3kc4R1 LYS 59 HG3 -0.02 0.19 0.07 -0.04 1.46 1.65 3kc4R1 LYS 59 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 3kc4R1 LYS 59 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 3kc4R1 LYS 59 HE2 0.01 -0.10 -0.41 -0.04 2.99 2.45 3kc4R1 LYS 59 HE3 0.02 0.05 -0.10 -0.04 2.99 2.92 3kc4R1 ARG 60 H -0.00 0.70 -0.11 -0.55 8.46 8.50 3kc4R1 ARG 60 HA 0.05 -0.05 0.51 -0.75 4.34 4.09 3kc4R1 ARG 60 HB2 -0.06 0.17 0.15 -0.04 1.90 2.11 3kc4R1 ARG 60 HB3 -0.10 -0.08 -0.03 -0.04 1.80 1.55 3kc4R1 ARG 60 HG2 0.01 -0.07 0.02 -0.04 1.67 1.58 3kc4R1 ARG 60 HG3 0.01 0.14 0.07 -0.04 1.67 1.85 3kc4R1 ARG 60 HD2 -0.08 -0.04 -0.04 -0.04 3.22 3.02 3kc4R1 ARG 60 HD3 -0.03 -0.07 -0.04 -0.04 3.22 3.04 3kc4R1 ALA 61 H -0.01 0.58 -0.07 -0.55 8.40 8.35 3kc4R1 ALA 61 HA -0.01 -0.02 0.31 -0.75 4.34 3.87 3kc4R1 ALA 61 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 3kc4R1 ARG 62 H -0.16 0.42 -0.34 -0.55 8.46 7.83 3kc4R1 ARG 62 HA -0.36 -0.05 0.57 -0.75 4.34 3.75 3kc4R1 ARG 62 HB2 -0.57 0.11 0.10 -0.04 1.90 1.49 3kc4R1 ARG 62 HB3 -0.76 -0.02 -0.10 -0.04 1.80 0.87 3kc4R1 ARG 62 HG2 -0.22 -0.09 -0.23 -0.04 1.67 1.09 3kc4R1 ARG 62 HG3 -0.19 0.17 -0.03 -0.04 1.67 1.57 3kc4R1 ARG 62 HD2 -0.28 -0.04 0.00 -0.04 3.22 2.86 3kc4R1 ARG 62 HD3 -0.23 0.21 -0.05 -0.04 3.22 3.11 3kc4R1 TYR 63 H -0.15 0.51 -0.06 -0.55 8.29 8.04 3kc4R1 TYR 63 HA -0.11 -0.01 0.44 -0.75 4.56 4.12 3kc4R1 TYR 63 HB2 -0.08 0.13 0.18 -0.04 3.06 3.25 3kc4R1 TYR 63 HB3 -0.01 -0.05 0.24 -0.04 2.98 3.12 3kc4R1 TYR 63 HD2 0.09 0.01 0.01 -0.04 7.15 7.22 3kc4R1 TYR 63 HE2 0.08 -0.03 0.00 -0.04 6.85 6.86 3kc4R1 LEU 64 H -0.09 0.22 -0.99 -0.55 8.37 6.97 3kc4R1 LEU 64 HA 0.05 0.12 0.69 -0.75 4.35 4.46 3kc4R1 LEU 64 HB2 -0.01 0.17 -0.01 -0.04 1.64 1.76 3kc4R1 LEU 64 HB3 0.01 -0.08 0.10 -0.04 1.64 1.64 3kc4R1 LEU 64 HG -0.01 0.18 -0.40 -0.04 1.64 1.37 3kc4R1 LEU 64 HD13 -0.06 -0.04 -0.16 -0.04 0.93 0.62 3kc4R1 LEU 64 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 3kc4R1 SER 65 H 0.00 0.31 0.11 -0.55 8.46 8.33 3kc4R1 SER 65 HA 0.26 0.07 0.45 -0.75 4.49 4.51 3kc4R1 SER 65 HB2 0.12 0.12 0.22 -0.04 3.95 4.36 3kc4R1 SER 65 HB3 0.19 -0.06 0.21 -0.04 3.93 4.24 3kc4R1 LEU 66 H -0.09 0.09 0.20 -0.55 8.37 8.02 3kc4R1 LEU 66 HA 0.03 0.11 0.78 -0.75 4.35 4.52 3kc4R1 LEU 66 HB2 -0.00 0.13 -0.11 -0.04 1.64 1.62 3kc4R1 LEU 66 HB3 0.01 -0.10 0.13 -0.04 1.64 1.63 3kc4R1 LEU 66 HG 0.03 0.29 -0.43 -0.04 1.64 1.49 3kc4R1 LEU 66 HD13 0.03 -0.04 -0.01 -0.04 0.93 0.87 3kc4R1 LEU 66 HD23 0.03 -0.03 0.10 -0.04 0.89 0.95 3kc4R1 LEU 67 H -0.16 0.16 0.26 -0.55 8.37 8.08 3kc4R1 LEU 67 HA -0.04 0.14 0.43 -0.75 4.35 4.12 3kc4R1 LEU 67 HB2 -0.06 0.08 -0.38 -0.04 1.64 1.23 3kc4R1 LEU 67 HB3 -0.16 -0.08 -0.28 -0.04 1.64 1.08 3kc4R1 LEU 67 HG -0.08 0.05 -0.11 -0.04 1.64 1.46 3kc4R1 LEU 67 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3kc4R1 LEU 67 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 3kc4R1 PRO 68 HA 0.08 -0.03 0.41 -0.51 4.44 4.39 3kc4R1 PRO 68 HB2 -0.00 -0.18 -0.04 -0.04 2.28 2.01 3kc4R1 PRO 68 HB3 0.06 0.30 -0.05 -0.04 2.02 2.30 3kc4R1 PRO 68 HG2 0.02 0.01 -0.08 -0.04 2.03 1.94 3kc4R1 PRO 68 HG3 0.05 0.15 -0.00 -0.04 2.03 2.19 3kc4R1 PRO 68 HD2 -0.02 0.04 0.06 -0.04 3.68 3.71 3kc4R1 PRO 68 HD3 0.00 0.13 -0.00 -0.04 3.65 3.73 3kc4R1 TYR 69 H -0.06 0.05 0.31 -0.55 8.29 8.03 3kc4R1 TYR 69 HA -0.31 0.10 0.55 -0.75 4.56 4.15 3kc4R1 TYR 69 HB2 -1.10 -0.15 0.17 -0.04 3.06 1.94 3kc4R1 TYR 69 HB3 -0.38 -0.01 0.08 -0.04 2.98 2.64 3kc4R1 TYR 69 HD2 -0.57 -0.05 0.12 -0.04 7.15 6.61 3kc4R1 TYR 69 HE2 0.06 -0.04 0.07 -0.04 6.85 6.90 3kc4R1 THR 70 H 0.09 0.07 0.23 -0.55 8.28 8.11 3kc4R1 THR 70 HA 0.05 0.33 0.62 -0.75 4.39 4.64 3kc4R1 THR 70 HB 0.10 -0.14 0.20 -0.04 4.32 4.44 3kc4R1 THR 70 HG23 0.06 0.05 -0.04 -0.04 1.22 1.25 3kc4R1 ASP 71 H 0.06 0.19 0.14 -0.55 8.40 8.24 3kc4R1 ASP 71 HA 0.07 0.35 0.57 -0.75 4.63 4.87 3kc4R1 ASP 71 HB2 0.03 -0.06 0.08 -0.04 2.71 2.72 3kc4R1 ASP 71 HB3 0.03 0.02 0.13 -0.04 2.70 2.85 3kc4R1 ARG 72 H 0.10 -0.05 -0.22 -0.55 8.46 7.74 3kc4R1 ARG 72 HA 0.00 0.11 0.53 -0.75 4.34 4.23 3kc4R1 ARG 72 HB2 0.01 -0.04 -0.03 -0.04 1.90 1.80 3kc4R1 ARG 72 HB3 -0.06 0.05 0.04 -0.04 1.80 1.79 3kc4R1 ARG 72 HG2 0.01 0.05 0.03 -0.04 1.67 1.72 3kc4R1 ARG 72 HG3 0.06 -0.13 0.07 -0.04 1.67 1.62 3kc4R1 ARG 72 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 3kc4R1 ARG 72 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 3kc4R1 HIS 73 H 0.35 0.03 -0.36 -0.55 8.41 7.88 3kc4R1 HIS 73 HA 0.03 0.16 0.46 -0.75 4.63 4.53 3kc4R1 HIS 73 HB2 0.15 0.11 0.26 -0.04 3.26 3.74 3kc4R1 HIS 73 HB3 0.16 0.08 0.07 -0.04 3.20 3.47 3kc4R1 HIS 73 HD2 -0.04 0.08 0.04 -0.04 6.97 7.02 3kc4R1 HIS 73 HE1 -0.18 0.04 -0.01 -0.04 7.75 7.56