============================================================================= 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. TYR 16 0.840 24.723 33.104 158.310 -99.200 -91.000 HIS 17 0.900 29.839 29.632 153.335 -99.200 -91.000 TYR 19 0.840 22.271 24.696 158.933 -99.200 -91.000 PHE 26 1.000 24.373 30.613 147.349 -99.200 -91.000 HIS 27 0.900 26.784 37.186 151.213 -99.200 -91.000 TYR 30 0.840 16.280 33.268 152.135 -99.200 -91.000 TYR 45 0.840 19.786 24.586 176.748 -99.200 -91.000 TRP 54 1.040 15.061 30.327 169.049 -99.200 -91.000 TRP6 54 1.020 16.493 31.901 170.061 -99.200 -91.000 PHE 55 1.000 13.182 34.100 159.666 -99.200 -91.000 PHE 68 1.000 28.537 35.600 161.012 -99.200 -91.000 PHE 71 1.000 24.525 31.714 163.407 -99.200 -91.000 HIS 83 0.900 28.634 31.066 182.481 -99.200 -91.000 HIS 87 0.900 27.680 28.634 186.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xk4B1 MET 1 HA 0.00 -0.08 0.22 -0.75 4.52 3.91 1xk4B1 MET 1 HB2 0.00 -0.03 0.06 -0.04 2.15 2.15 1xk4B1 MET 1 HB3 0.00 -0.00 -0.07 -0.04 2.03 1.92 1xk4B1 MET 1 HG2 0.00 0.01 0.02 -0.04 2.63 2.62 1xk4B1 MET 1 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 1xk4B1 MET 1 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1xk4B1 LEU 2 H 0.00 0.07 0.08 -0.55 8.37 7.97 1xk4B1 LEU 2 HA 0.00 0.05 0.68 -0.75 4.35 4.32 1xk4B1 LEU 2 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 1xk4B1 LEU 2 HB3 0.00 0.02 -0.06 -0.04 1.64 1.57 1xk4B1 LEU 2 HG 0.00 -0.08 0.00 -0.04 1.64 1.53 1xk4B1 LEU 2 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1xk4B1 LEU 2 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 1xk4B1 THR 3 H 0.00 0.06 0.16 -0.55 8.28 7.96 1xk4B1 THR 3 HA 0.00 0.24 0.60 -0.75 4.39 4.48 1xk4B1 THR 3 HB 0.00 0.01 0.19 -0.04 4.32 4.48 1xk4B1 THR 3 HG23 0.00 0.06 0.10 -0.04 1.22 1.33 1xk4B1 GLU 4 H 0.01 0.21 0.16 -0.55 8.60 8.43 1xk4B1 GLU 4 HA 0.01 0.14 0.43 -0.75 4.29 4.12 1xk4B1 GLU 4 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 1xk4B1 GLU 4 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 1xk4B1 GLU 4 HG2 0.01 -0.01 0.11 -0.04 2.34 2.40 1xk4B1 GLU 4 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 1xk4B1 LEU 5 H 0.01 0.10 -0.10 -0.55 8.37 7.83 1xk4B1 LEU 5 HA 0.01 0.13 0.49 -0.75 4.35 4.23 1xk4B1 LEU 5 HB2 0.01 0.01 0.12 -0.04 1.64 1.73 1xk4B1 LEU 5 HB3 0.01 -0.02 0.02 -0.04 1.64 1.60 1xk4B1 LEU 5 HG 0.01 0.04 0.03 -0.04 1.64 1.67 1xk4B1 LEU 5 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1xk4B1 LEU 5 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 1xk4B1 GLU 6 H 0.01 0.04 -0.23 -0.55 8.60 7.87 1xk4B1 GLU 6 HA 0.01 0.07 0.49 -0.75 4.29 4.11 1xk4B1 GLU 6 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 1xk4B1 GLU 6 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 1xk4B1 GLU 6 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 1xk4B1 GLU 6 HG3 0.01 -0.08 0.05 -0.04 2.34 2.27 1xk4B1 LYS 7 H 0.01 0.55 -0.22 -0.55 8.42 8.21 1xk4B1 LYS 7 HA 0.01 0.02 0.42 -0.75 4.32 4.02 1xk4B1 LYS 7 HB2 0.01 0.08 0.11 -0.04 1.87 2.03 1xk4B1 LYS 7 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 1xk4B1 LYS 7 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.38 1xk4B1 LYS 7 HG3 0.01 -0.07 -0.09 -0.04 1.46 1.26 1xk4B1 LYS 7 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 1xk4B1 LYS 7 HD3 0.01 0.03 -0.31 -0.04 1.68 1.36 1xk4B1 LYS 7 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1xk4B1 LYS 7 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1xk4B1 ALA 8 H 0.02 0.47 -0.19 -0.55 8.40 8.15 1xk4B1 ALA 8 HA 0.03 0.03 0.49 -0.75 4.34 4.14 1xk4B1 ALA 8 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1xk4B1 LEU 9 H 0.03 0.51 -0.10 -0.55 8.37 8.26 1xk4B1 LEU 9 HA 0.06 0.02 0.48 -0.75 4.35 4.16 1xk4B1 LEU 9 HB2 0.03 0.11 0.18 -0.04 1.64 1.92 1xk4B1 LEU 9 HB3 0.05 -0.05 0.06 -0.04 1.64 1.67 1xk4B1 LEU 9 HG 0.02 0.22 0.07 -0.04 1.64 1.92 1xk4B1 LEU 9 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.89 1xk4B1 LEU 9 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1xk4B1 ASN 10 H 0.03 0.58 -0.11 -0.55 8.53 8.48 1xk4B1 ASN 10 HA 0.03 0.00 0.41 -0.75 4.76 4.44 1xk4B1 ASN 10 HB2 0.01 0.10 0.16 -0.04 2.88 3.12 1xk4B1 ASN 10 HB3 -0.00 -0.03 0.05 -0.04 2.79 2.77 1xk4B1 ASN 10 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.95 1xk4B1 ASN 10 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.68 1xk4B1 SER 11 H 0.04 0.42 -0.36 -0.55 8.46 8.02 1xk4B1 SER 11 HA 0.04 -0.00 0.36 -0.75 4.49 4.13 1xk4B1 SER 11 HB2 0.03 0.10 0.13 -0.04 3.95 4.17 1xk4B1 SER 11 HB3 0.05 0.16 0.17 -0.04 3.93 4.26 1xk4B1 ILE 12 H 0.10 0.42 -0.25 -0.55 8.25 7.97 1xk4B1 ILE 12 HA 0.20 0.03 0.49 -0.75 4.18 4.15 1xk4B1 ILE 12 HB 0.16 0.22 0.20 -0.04 1.89 2.43 1xk4B1 ILE 12 HG12 0.10 -0.04 0.04 -0.04 1.49 1.54 1xk4B1 ILE 12 HG13 0.08 0.22 0.10 -0.04 1.21 1.57 1xk4B1 ILE 12 HG23 0.28 -0.03 -0.08 -0.04 0.93 1.06 1xk4B1 ILE 12 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.83 1xk4B1 ILE 13 H 0.15 0.36 -0.21 -0.55 8.25 8.00 1xk4B1 ILE 13 HA 0.17 -0.03 0.43 -0.75 4.18 4.00 1xk4B1 ILE 13 HB -0.03 0.26 0.18 -0.04 1.89 2.26 1xk4B1 ILE 13 HG12 -0.29 -0.07 0.04 -0.04 1.49 1.14 1xk4B1 ILE 13 HG13 0.17 0.05 0.08 -0.04 1.21 1.47 1xk4B1 ILE 13 HG23 -0.29 -0.02 -0.06 -0.04 0.93 0.52 1xk4B1 ILE 13 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 1xk4B1 ASP 14 H 0.06 0.38 -0.23 -0.55 8.40 8.06 1xk4B1 ASP 14 HA 0.04 -0.01 0.39 -0.75 4.63 4.30 1xk4B1 ASP 14 HB2 0.01 -0.00 0.09 -0.04 2.71 2.76 1xk4B1 ASP 14 HB3 0.04 0.14 0.17 -0.04 2.70 3.02 1xk4B1 VAL 15 H 0.12 0.61 -0.06 -0.55 8.24 8.36 1xk4B1 VAL 15 HA 0.11 0.02 0.50 -0.75 4.13 4.01 1xk4B1 VAL 15 HB 0.23 0.12 0.18 -0.04 2.12 2.61 1xk4B1 VAL 15 HG13 0.18 -0.02 -0.10 -0.04 0.97 0.99 1xk4B1 VAL 15 HG23 0.12 0.06 0.04 -0.04 0.95 1.13 1xk4B1 TYR 16 H 0.18 0.49 -0.13 -0.55 8.29 8.29 1xk4B1 TYR 16 HA -0.41 -0.02 0.37 -0.75 4.56 3.75 1xk4B1 TYR 16 HB2 -0.60 -0.00 0.08 -0.04 3.06 2.50 1xk4B1 TYR 16 HB3 0.07 0.15 0.16 -0.04 2.98 3.33 1xk4B1 TYR 16 HD2 -0.53 0.05 -0.11 -0.04 7.15 6.52 1xk4B1 TYR 16 HE2 0.03 0.04 -0.17 -0.04 6.85 6.70 1xk4B1 HIS 17 H 0.16 0.59 -0.09 -0.55 8.41 8.53 1xk4B1 HIS 17 HA -0.19 -0.01 0.44 -0.75 4.63 4.12 1xk4B1 HIS 17 HB2 -0.05 0.06 0.12 -0.04 3.26 3.35 1xk4B1 HIS 17 HB3 -0.08 0.15 0.13 -0.04 3.20 3.37 1xk4B1 HIS 17 HD2 -0.10 0.01 -0.05 -0.04 6.97 6.78 1xk4B1 HIS 17 HE1 -0.13 -0.02 -0.01 -0.04 7.75 7.55 1xk4B1 LYS 18 H -0.06 0.52 -0.29 -0.55 8.42 8.03 1xk4B1 LYS 18 HA -0.30 -0.01 0.34 -0.75 4.32 3.60 1xk4B1 LYS 18 HB2 -0.17 0.26 0.20 -0.04 1.87 2.12 1xk4B1 LYS 18 HB3 -0.61 -0.07 -0.02 -0.04 1.79 1.04 1xk4B1 LYS 18 HG2 -0.15 -0.06 0.04 -0.04 1.46 1.25 1xk4B1 LYS 18 HG3 -0.05 0.17 0.05 -0.04 1.46 1.59 1xk4B1 LYS 18 HD2 -0.17 -0.02 -0.00 -0.04 1.69 1.45 1xk4B1 LYS 18 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.52 1xk4B1 LYS 18 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 1xk4B1 LYS 18 HE3 0.13 0.03 0.05 -0.04 2.99 3.16 1xk4B1 TYR 19 H -0.15 0.39 -0.23 -0.55 8.29 7.75 1xk4B1 TYR 19 HA -0.16 0.11 0.69 -0.75 4.56 4.44 1xk4B1 TYR 19 HB2 -0.31 0.09 0.08 -0.04 3.06 2.89 1xk4B1 TYR 19 HB3 -0.16 -0.13 -0.00 -0.04 2.98 2.65 1xk4B1 TYR 19 HD2 -0.11 0.13 0.04 -0.04 7.15 7.17 1xk4B1 TYR 19 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.64 1xk4B1 SER 20 H -0.42 0.53 0.06 -0.55 8.46 8.09 1xk4B1 SER 20 HA -0.19 0.13 0.48 -0.75 4.49 4.15 1xk4B1 SER 20 HB2 -0.14 -0.12 -0.23 -0.04 3.95 3.42 1xk4B1 SER 20 HB3 -0.92 -0.10 -0.14 -0.04 3.93 2.73 1xk4B1 LEU 21 H -0.38 0.36 -0.33 -0.55 8.37 7.47 1xk4B1 LEU 21 HA -0.70 0.08 0.60 -0.75 4.35 3.57 1xk4B1 LEU 21 HB2 -0.51 0.17 0.04 -0.04 1.64 1.30 1xk4B1 LEU 21 HB3 -0.60 -0.07 0.03 -0.04 1.64 0.96 1xk4B1 LEU 21 HG -0.86 0.01 0.05 -0.04 1.64 0.80 1xk4B1 LEU 21 HD13 -0.85 -0.01 -0.04 -0.04 0.93 -0.00 1xk4B1 LEU 21 HD23 -1.08 -0.03 0.02 -0.04 0.89 -0.24 1xk4B1 ILE 22 H -0.14 0.26 -0.45 -0.55 8.25 7.37 1xk4B1 ILE 22 HA -0.09 0.02 0.38 -0.75 4.18 3.74 1xk4B1 ILE 22 HB 0.03 0.05 0.17 -0.04 1.89 2.10 1xk4B1 ILE 22 HG12 -0.11 -0.03 0.08 -0.04 1.49 1.39 1xk4B1 ILE 22 HG13 -0.17 0.13 0.18 -0.04 1.21 1.31 1xk4B1 ILE 22 HG23 0.03 -0.04 -0.13 -0.04 0.93 0.75 1xk4B1 ILE 22 HD13 0.03 -0.03 0.09 -0.04 0.88 0.93 1xk4B1 LYS 23 H 0.17 0.31 -0.11 -0.55 8.42 8.23 1xk4B1 LYS 23 HA 0.18 0.19 0.71 -0.75 4.32 4.65 1xk4B1 LYS 23 HB2 0.04 -0.07 0.08 -0.04 1.87 1.88 1xk4B1 LYS 23 HB3 0.06 0.07 -0.28 -0.04 1.79 1.61 1xk4B1 LYS 23 HG2 0.21 -0.04 -0.06 -0.04 1.46 1.53 1xk4B1 LYS 23 HG3 0.07 -0.01 -0.25 -0.04 1.46 1.23 1xk4B1 LYS 23 HD2 -0.07 0.01 -0.04 -0.04 1.69 1.55 1xk4B1 LYS 23 HD3 0.02 0.06 -0.08 -0.04 1.68 1.64 1xk4B1 LYS 23 HE2 0.16 -0.05 -0.03 -0.04 2.99 3.03 1xk4B1 LYS 23 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1xk4B1 GLY 24 H 0.06 0.09 0.11 -0.55 8.43 8.14 1xk4B1 GLY 24 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.80 1xk4B1 GLY 24 HA3 0.12 -0.02 0.26 -0.51 4.01 3.85 1xk4B1 ASN 25 H 0.34 0.04 0.17 -0.55 8.53 8.54 1xk4B1 ASN 25 HA -0.04 0.03 0.55 -0.75 4.76 4.56 1xk4B1 ASN 25 HB2 0.15 0.02 0.11 -0.04 2.88 3.13 1xk4B1 ASN 25 HB3 0.20 0.00 0.09 -0.04 2.79 3.04 1xk4B1 ASN 25 HD21 0.10 0.01 -0.02 -0.04 7.03 7.09 1xk4B1 ASN 25 HD22 0.10 0.03 -0.00 -0.04 7.74 7.83 1xk4B1 PHE 26 H -0.02 0.09 0.18 -0.55 8.34 8.04 1xk4B1 PHE 26 HA -0.07 0.56 0.42 -0.75 4.62 4.78 1xk4B1 PHE 26 HB2 -0.14 -0.09 0.10 -0.04 3.15 2.97 1xk4B1 PHE 26 HB3 -0.18 -0.02 0.08 -0.04 3.06 2.90 1xk4B1 PHE 26 HD2 -0.03 0.10 -0.17 -0.04 7.28 7.14 1xk4B1 PHE 26 HE2 -0.02 -0.04 -0.17 -0.04 7.38 7.11 1xk4B1 PHE 26 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.18 1xk4B1 HIS 27 H 0.23 -0.01 -0.42 -0.55 8.41 7.66 1xk4B1 HIS 27 HA 0.24 0.19 0.76 -0.75 4.63 5.07 1xk4B1 HIS 27 HB2 0.10 -0.01 0.05 -0.04 3.26 3.37 1xk4B1 HIS 27 HB3 0.13 -0.08 0.18 -0.04 3.20 3.39 1xk4B1 HIS 27 HD2 0.09 -0.04 -0.03 -0.04 6.97 6.94 1xk4B1 HIS 27 HE1 0.07 0.02 -0.04 -0.04 7.75 7.76 1xk4B1 ALA 28 H 0.08 0.64 -0.20 -0.55 8.40 8.38 1xk4B1 ALA 28 HA 0.06 0.13 0.75 -0.75 4.34 4.53 1xk4B1 ALA 28 HB3 -0.22 -0.01 -0.10 -0.04 1.41 1.05 1xk4B1 VAL 29 H -0.02 0.55 0.24 -0.55 8.24 8.47 1xk4B1 VAL 29 HA -0.12 0.20 0.79 -0.75 4.13 4.25 1xk4B1 VAL 29 HB 0.08 0.06 0.17 -0.04 2.12 2.39 1xk4B1 VAL 29 HG13 0.08 -0.03 -0.19 -0.04 0.97 0.79 1xk4B1 VAL 29 HG23 -0.32 0.02 -0.25 -0.04 0.95 0.35 1xk4B1 TYR 30 H 0.11 0.16 0.13 -0.55 8.29 8.13 1xk4B1 TYR 30 HA 0.24 0.29 0.76 -0.75 4.56 5.09 1xk4B1 TYR 30 HB2 0.03 -0.07 0.09 -0.04 3.06 3.07 1xk4B1 TYR 30 HB3 0.00 -0.03 0.19 -0.04 2.98 3.11 1xk4B1 TYR 30 HD2 0.09 0.14 0.03 -0.04 7.15 7.37 1xk4B1 TYR 30 HE2 0.08 0.21 -0.07 -0.04 6.85 7.03 1xk4B1 ARG 31 H -0.14 0.26 0.16 -0.55 8.46 8.18 1xk4B1 ARG 31 HA -0.61 0.09 0.18 -0.75 4.34 3.26 1xk4B1 ARG 31 HB2 -0.24 -0.01 0.13 -0.04 1.90 1.75 1xk4B1 ARG 31 HB3 -0.24 0.02 -0.09 -0.04 1.80 1.45 1xk4B1 ARG 31 HG2 -1.43 0.01 -0.00 -0.04 1.67 0.20 1xk4B1 ARG 31 HG3 -0.90 0.05 0.06 -0.04 1.67 0.84 1xk4B1 ARG 31 HD2 -0.20 0.04 0.01 -0.04 3.22 3.03 1xk4B1 ARG 31 HD3 -0.19 -0.02 -0.02 -0.04 3.22 2.96 1xk4B1 ASP 32 H -0.01 0.12 -0.08 -0.55 8.40 7.89 1xk4B1 ASP 32 HA 0.00 0.11 0.59 -0.75 4.63 4.58 1xk4B1 ASP 32 HB2 -0.00 0.02 0.09 -0.04 2.71 2.78 1xk4B1 ASP 32 HB3 0.03 0.03 0.02 -0.04 2.70 2.73 1xk4B1 ASP 33 H 0.10 0.05 -0.28 -0.55 8.40 7.73 1xk4B1 ASP 33 HA 0.12 0.12 0.45 -0.75 4.63 4.57 1xk4B1 ASP 33 HB2 0.11 0.01 0.12 -0.04 2.71 2.90 1xk4B1 ASP 33 HB3 0.12 0.15 0.07 -0.04 2.70 2.99 1xk4B1 LEU 34 H 0.12 0.57 -0.14 -0.55 8.37 8.37 1xk4B1 LEU 34 HA -0.04 0.06 0.51 -0.75 4.35 4.12 1xk4B1 LEU 34 HB2 0.26 0.03 -0.04 -0.04 1.64 1.84 1xk4B1 LEU 34 HB3 0.25 0.08 0.01 -0.04 1.64 1.94 1xk4B1 LEU 34 HG 0.06 -0.04 -0.18 -0.04 1.64 1.43 1xk4B1 LEU 34 HD13 0.04 0.00 -0.05 -0.04 0.93 0.88 1xk4B1 LEU 34 HD23 0.31 0.01 -0.15 -0.04 0.89 1.02 1xk4B1 LYS 35 H 0.04 0.45 -0.19 -0.55 8.42 8.17 1xk4B1 LYS 35 HA 0.03 -0.03 0.50 -0.75 4.32 4.06 1xk4B1 LYS 35 HB2 0.03 -0.02 0.15 -0.04 1.87 1.99 1xk4B1 LYS 35 HB3 0.02 0.17 0.20 -0.04 1.79 2.14 1xk4B1 LYS 35 HG2 0.02 0.06 -0.15 -0.04 1.46 1.35 1xk4B1 LYS 35 HG3 0.03 -0.07 0.07 -0.04 1.46 1.45 1xk4B1 LYS 35 HD2 0.03 -0.09 0.03 -0.04 1.69 1.62 1xk4B1 LYS 35 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1xk4B1 LYS 35 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1xk4B1 LYS 35 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1xk4B1 LYS 36 H 0.02 0.51 -0.17 -0.55 8.42 8.22 1xk4B1 LYS 36 HA 0.02 0.02 0.44 -0.75 4.32 4.05 1xk4B1 LYS 36 HB2 0.15 0.10 0.19 -0.04 1.87 2.27 1xk4B1 LYS 36 HB3 0.22 -0.01 0.01 -0.04 1.79 1.97 1xk4B1 LYS 36 HG2 0.06 -0.03 0.03 -0.04 1.46 1.47 1xk4B1 LYS 36 HG3 0.05 0.10 0.07 -0.04 1.46 1.65 1xk4B1 LYS 36 HD2 0.08 -0.04 -0.03 -0.04 1.69 1.67 1xk4B1 LYS 36 HD3 0.10 0.03 0.00 -0.04 1.68 1.76 1xk4B1 LYS 36 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 1xk4B1 LYS 36 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1xk4B1 LEU 37 H -0.27 0.56 -0.10 -0.55 8.37 8.01 1xk4B1 LEU 37 HA -0.91 0.04 0.53 -0.75 4.35 3.26 1xk4B1 LEU 37 HB2 -1.02 0.04 0.10 -0.04 1.64 0.72 1xk4B1 LEU 37 HB3 -0.32 0.05 0.16 -0.04 1.64 1.49 1xk4B1 LEU 37 HG -0.52 0.00 -0.02 -0.04 1.64 1.06 1xk4B1 LEU 37 HD13 -0.25 -0.02 -0.07 -0.04 0.93 0.56 1xk4B1 LEU 37 HD23 -0.07 -0.01 -0.29 -0.04 0.89 0.47 1xk4B1 LEU 38 H -0.14 0.70 -0.08 -0.55 8.37 8.30 1xk4B1 LEU 38 HA -0.17 -0.01 0.29 -0.75 4.35 3.71 1xk4B1 LEU 38 HB2 -0.04 0.07 0.14 -0.04 1.64 1.77 1xk4B1 LEU 38 HB3 -0.08 -0.05 -0.04 -0.04 1.64 1.44 1xk4B1 LEU 38 HG -0.17 0.05 -0.00 -0.04 1.64 1.48 1xk4B1 LEU 38 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 1xk4B1 LEU 38 HD23 -0.58 -0.01 -0.12 -0.04 0.89 0.15 1xk4B1 GLU 39 H -0.05 0.47 -0.22 -0.55 8.60 8.25 1xk4B1 GLU 39 HA -0.02 0.01 0.39 -0.75 4.29 3.92 1xk4B1 GLU 39 HB2 -0.00 0.07 0.16 -0.04 2.09 2.28 1xk4B1 GLU 39 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 1xk4B1 GLU 39 HG2 0.01 -0.05 0.03 -0.04 2.34 2.28 1xk4B1 GLU 39 HG3 0.00 0.13 0.08 -0.04 2.34 2.52 1xk4B1 THR 40 H -0.04 0.37 -0.22 -0.55 8.28 7.84 1xk4B1 THR 40 HA 0.01 0.10 0.65 -0.75 4.39 4.40 1xk4B1 THR 40 HB 0.10 0.04 0.12 -0.04 4.32 4.53 1xk4B1 THR 40 HG23 0.08 -0.03 -0.02 -0.04 1.22 1.21 1xk4B1 GLU 41 H -0.07 0.56 0.01 -0.55 8.60 8.56 1xk4B1 GLU 41 HA 0.00 0.14 0.63 -0.75 4.29 4.31 1xk4B1 GLU 41 HB2 -0.08 0.11 0.02 -0.04 2.09 2.09 1xk4B1 GLU 41 HB3 0.01 -0.08 0.05 -0.04 1.99 1.92 1xk4B1 GLU 41 HG2 0.04 -0.04 -0.06 -0.04 2.34 2.24 1xk4B1 GLU 41 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 1xk4B1 SER 42 H -0.08 0.39 -0.05 -0.55 8.46 8.17 1xk4B1 SER 42 HA -0.12 0.18 0.90 -0.75 4.49 4.69 1xk4B1 SER 42 HB2 -0.21 -0.07 0.05 -0.04 3.95 3.68 1xk4B1 SER 42 HB3 -0.18 -0.07 -0.08 -0.04 3.93 3.55 1xk4B1 PRO 43 HA -0.12 0.22 0.60 -0.51 4.44 4.63 1xk4B1 PRO 43 HB2 -0.58 -0.14 0.04 -0.04 2.28 1.55 1xk4B1 PRO 43 HB3 -0.14 0.12 0.11 -0.04 2.02 2.07 1xk4B1 PRO 43 HG2 -1.01 -0.03 0.05 -0.04 2.03 1.00 1xk4B1 PRO 43 HG3 -0.20 0.12 0.07 -0.04 2.03 1.99 1xk4B1 PRO 43 HD2 -0.28 0.03 0.21 -0.04 3.68 3.60 1xk4B1 PRO 43 HD3 -0.15 0.26 0.23 -0.04 3.65 3.94 1xk4B1 GLN 44 H -0.06 0.20 0.17 -0.55 8.47 8.23 1xk4B1 GLN 44 HA -0.02 0.11 0.31 -0.75 4.36 4.00 1xk4B1 GLN 44 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 1xk4B1 GLN 44 HB3 0.06 -0.00 0.09 -0.04 2.02 2.13 1xk4B1 GLN 44 HG2 0.03 -0.01 0.05 -0.04 2.40 2.43 1xk4B1 GLN 44 HG3 0.03 0.04 0.01 -0.04 2.39 2.43 1xk4B1 GLN 44 HE21 0.05 0.02 -0.06 -0.04 6.97 6.94 1xk4B1 GLN 44 HE22 0.04 0.02 -0.03 -0.04 7.69 7.67 1xk4B1 TYR 45 H -0.10 0.10 -0.21 -0.55 8.29 7.53 1xk4B1 TYR 45 HA 0.05 0.10 0.37 -0.75 4.56 4.33 1xk4B1 TYR 45 HB2 0.05 0.05 0.05 -0.04 3.06 3.16 1xk4B1 TYR 45 HB3 0.03 0.01 0.05 -0.04 2.98 3.03 1xk4B1 TYR 45 HD2 0.05 0.00 -0.15 -0.04 7.15 7.01 1xk4B1 TYR 45 HE2 0.04 0.02 -0.07 -0.04 6.85 6.79 1xk4B1 ILE 46 H -0.37 0.25 -0.40 -0.55 8.25 7.18 1xk4B1 ILE 46 HA 0.29 0.12 0.68 -0.75 4.18 4.52 1xk4B1 ILE 46 HB -0.20 0.17 0.08 -0.04 1.89 1.91 1xk4B1 ILE 46 HG12 -0.53 -0.09 -0.06 -0.04 1.49 0.77 1xk4B1 ILE 46 HG13 -0.18 0.02 0.03 -0.04 1.21 1.04 1xk4B1 ILE 46 HG23 -0.17 -0.01 -0.13 -0.04 0.93 0.58 1xk4B1 ILE 46 HD13 0.23 0.02 -0.07 -0.04 0.88 1.02 1xk4B1 ARG 47 H -0.03 0.57 -0.02 -0.55 8.46 8.43 1xk4B1 ARG 47 HA 0.10 -0.03 0.23 -0.75 4.34 3.90 1xk4B1 ARG 47 HB2 0.01 0.01 0.04 -0.04 1.90 1.92 1xk4B1 ARG 47 HB3 0.04 -0.07 -0.08 -0.04 1.80 1.64 1xk4B1 ARG 47 HG2 -0.03 -0.15 -0.22 -0.04 1.67 1.23 1xk4B1 ARG 47 HG3 -0.06 0.11 -0.22 -0.04 1.67 1.47 1xk4B1 ARG 47 HD2 0.00 -0.13 -0.07 -0.04 3.22 2.98 1xk4B1 ARG 47 HD3 -0.02 -0.03 -0.14 -0.04 3.22 2.99 1xk4B1 LYS 48 H 0.10 0.44 -0.41 -0.55 8.42 8.00 1xk4B1 LYS 48 HA 0.07 -0.01 0.12 -0.75 4.32 3.75 1xk4B1 LYS 48 HB2 0.06 -0.05 0.04 -0.04 1.87 1.88 1xk4B1 LYS 48 HB3 0.07 0.06 0.06 -0.04 1.79 1.94 1xk4B1 LYS 48 HG2 0.13 0.13 -0.07 -0.04 1.46 1.60 1xk4B1 LYS 48 HG3 0.08 0.01 -0.29 -0.04 1.46 1.22 1xk4B1 LYS 48 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.61 1xk4B1 LYS 48 HD3 0.08 -0.05 -0.05 -0.04 1.68 1.62 1xk4B1 LYS 48 HE2 0.16 0.16 0.11 -0.04 2.99 3.39 1xk4B1 LYS 48 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 1xk4B1 LYS 49 H 0.18 0.33 -0.52 -0.55 8.42 7.86 1xk4B1 LYS 49 HA -0.04 0.03 0.48 -0.75 4.32 4.04 1xk4B1 LYS 49 HB2 -0.13 0.01 0.07 -0.04 1.87 1.77 1xk4B1 LYS 49 HB3 -0.02 0.12 0.03 -0.04 1.79 1.89 1xk4B1 LYS 49 HG2 -0.80 -0.05 -0.19 -0.04 1.46 0.37 1xk4B1 LYS 49 HG3 -0.28 -0.04 0.04 -0.04 1.46 1.14 1xk4B1 LYS 49 HD2 -0.50 -0.03 -0.06 -0.04 1.69 1.07 1xk4B1 LYS 49 HD3 -0.42 0.02 -0.01 -0.04 1.68 1.23 1xk4B1 LYS 49 HE2 -2.41 0.05 -0.04 -0.04 2.99 0.54 1xk4B1 LYS 49 HE3 -1.92 -0.04 -0.13 -0.04 2.99 0.86 1xk4B1 GLY 50 H 0.19 0.51 -0.25 -0.55 8.43 8.33 1xk4B1 GLY 50 HA2 0.10 0.03 0.35 -0.51 4.01 3.99 1xk4B1 GLY 50 HA3 0.06 0.13 0.76 -0.51 4.01 4.45 1xk4B1 ALA 51 H 0.12 0.20 0.15 -0.55 8.40 8.32 1xk4B1 ALA 51 HA 0.27 0.12 0.32 -0.75 4.34 4.30 1xk4B1 ALA 51 HB3 0.09 0.03 0.10 -0.04 1.41 1.60 1xk4B1 ASP 52 H 0.09 0.11 -0.08 -0.55 8.40 7.98 1xk4B1 ASP 52 HA 0.15 0.05 0.41 -0.75 4.63 4.49 1xk4B1 ASP 52 HB2 0.05 0.02 0.06 -0.04 2.71 2.79 1xk4B1 ASP 52 HB3 0.06 0.07 -0.05 -0.04 2.70 2.74 1xk4B1 VAL 53 H 0.07 0.11 -0.28 -0.55 8.24 7.59 1xk4B1 VAL 53 HA 0.01 0.05 0.54 -0.75 4.13 3.98 1xk4B1 VAL 53 HB -0.08 0.24 -0.05 -0.04 2.12 2.19 1xk4B1 VAL 53 HG13 -0.24 -0.01 -0.14 -0.04 0.97 0.54 1xk4B1 VAL 53 HG23 -0.03 -0.02 0.06 -0.04 0.95 0.92 1xk4B1 TRP 54 H 0.23 0.60 -0.19 -0.55 7.97 8.06 1xk4B1 TRP 54 HA 0.02 0.05 0.43 -0.75 4.62 4.37 1xk4B1 TRP 54 HB2 0.06 0.07 0.10 -0.04 3.23 3.42 1xk4B1 TRP 54 HB3 0.05 -0.06 -0.08 -0.04 3.23 3.10 1xk4B1 TRP 54 HD1 0.02 -0.01 -0.20 -0.04 7.22 6.99 1xk4B1 TRP 54 HE1 -0.00 0.46 0.03 -0.04 10.20 10.64 1xk4B1 TRP 54 HE3 -0.01 -0.06 0.00 -0.04 7.59 7.48 1xk4B1 TRP 54 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.42 1xk4B1 TRP 54 HZ3 -0.04 -0.01 -0.07 -0.04 7.13 6.97 1xk4B1 TRP 54 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 1xk4B1 PHE 55 H 0.38 0.60 -0.15 -0.55 8.34 8.62 1xk4B1 PHE 55 HA 0.15 -0.03 0.25 -0.75 4.62 4.24 1xk4B1 PHE 55 HB2 0.11 0.07 0.07 -0.04 3.15 3.37 1xk4B1 PHE 55 HB3 0.09 0.08 0.08 -0.04 3.06 3.27 1xk4B1 PHE 55 HD2 0.08 0.05 -0.20 -0.04 7.28 7.17 1xk4B1 PHE 55 HE2 0.07 0.02 -0.27 -0.04 7.38 7.16 1xk4B1 PHE 55 HZ 0.10 0.12 -0.62 -0.04 7.32 6.88 1xk4B1 LYS 56 H 0.20 0.51 -0.24 -0.55 8.42 8.34 1xk4B1 LYS 56 HA 0.12 -0.01 0.38 -0.75 4.32 4.05 1xk4B1 LYS 56 HB2 0.11 -0.00 0.11 -0.04 1.87 2.04 1xk4B1 LYS 56 HB3 0.05 0.10 0.08 -0.04 1.79 1.98 1xk4B1 LYS 56 HG2 0.03 0.04 -0.15 -0.04 1.46 1.34 1xk4B1 LYS 56 HG3 0.06 -0.04 0.05 -0.04 1.46 1.49 1xk4B1 LYS 56 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 1xk4B1 LYS 56 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1xk4B1 LYS 56 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1xk4B1 LYS 56 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 1xk4B1 GLU 57 H 0.05 0.42 -0.25 -0.55 8.60 8.26 1xk4B1 GLU 57 HA -0.01 0.04 0.48 -0.75 4.29 4.04 1xk4B1 GLU 57 HB2 -0.11 0.05 0.10 -0.04 2.09 2.08 1xk4B1 GLU 57 HB3 0.07 0.08 0.13 -0.04 1.99 2.22 1xk4B1 GLU 57 HG2 0.05 -0.03 -0.18 -0.04 2.34 2.14 1xk4B1 GLU 57 HG3 -0.05 -0.02 0.03 -0.04 2.34 2.26 1xk4B1 LEU 58 H 0.05 0.52 -0.17 -0.55 8.37 8.22 1xk4B1 LEU 58 HA 0.02 0.07 0.51 -0.75 4.35 4.20 1xk4B1 LEU 58 HB2 -0.10 0.04 0.02 -0.04 1.64 1.56 1xk4B1 LEU 58 HB3 -0.04 -0.14 -0.05 -0.04 1.64 1.37 1xk4B1 LEU 58 HG 0.34 0.21 -0.00 -0.04 1.64 2.14 1xk4B1 LEU 58 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.77 1xk4B1 LEU 58 HD23 0.12 0.04 -0.06 -0.04 0.89 0.95 1xk4B1 ASP 59 H -0.17 0.59 -0.15 -0.55 8.40 8.12 1xk4B1 ASP 59 HA -0.15 0.00 0.70 -0.75 4.63 4.44 1xk4B1 ASP 59 HB2 -0.61 0.04 0.04 -0.04 2.71 2.15 1xk4B1 ASP 59 HB3 -0.10 0.12 0.21 -0.04 2.70 2.88 1xk4B1 ILE 60 H -0.04 0.31 0.24 -0.55 8.25 8.21 1xk4B1 ILE 60 HA -0.01 0.18 0.20 -0.75 4.18 3.79 1xk4B1 ILE 60 HB -0.01 -0.13 0.16 -0.04 1.89 1.87 1xk4B1 ILE 60 HG12 -0.03 0.17 0.16 -0.04 1.49 1.75 1xk4B1 ILE 60 HG13 -0.02 -0.05 0.07 -0.04 1.21 1.17 1xk4B1 ILE 60 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.83 1xk4B1 ILE 60 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 1xk4B1 ASN 61 H -0.01 -0.00 -0.08 -0.55 8.53 7.89 1xk4B1 ASN 61 HA 0.01 0.25 0.60 -0.75 4.76 4.87 1xk4B1 ASN 61 HB2 0.02 0.06 0.12 -0.04 2.88 3.04 1xk4B1 ASN 61 HB3 0.01 -0.00 0.04 -0.04 2.79 2.80 1xk4B1 ASN 61 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 1xk4B1 ASN 61 HD22 0.02 0.06 -0.01 -0.04 7.74 7.78 1xk4B1 THR 62 H 0.01 0.40 -0.54 -0.55 8.28 7.60 1xk4B1 THR 62 HA 0.06 0.00 0.33 -0.75 4.39 4.03 1xk4B1 THR 62 HB 0.05 -0.06 0.24 -0.04 4.32 4.51 1xk4B1 THR 62 HG23 0.03 0.03 0.00 -0.04 1.22 1.25 1xk4B1 ASP 63 H 0.06 0.01 -0.21 -0.55 8.40 7.71 1xk4B1 ASP 63 HA 0.08 0.30 0.90 -0.75 4.63 5.15 1xk4B1 ASP 63 HB2 0.08 0.03 0.13 -0.04 2.71 2.90 1xk4B1 ASP 63 HB3 0.05 0.09 -0.04 -0.04 2.70 2.77 1xk4B1 GLY 64 H 0.16 0.07 -0.20 -0.55 8.43 7.91 1xk4B1 GLY 64 HA2 0.38 0.02 0.23 -0.51 4.01 4.13 1xk4B1 GLY 64 HA3 0.22 0.11 0.42 -0.51 4.01 4.25 1xk4B1 ALA 65 H 0.16 0.10 -0.12 -0.55 8.40 7.99 1xk4B1 ALA 65 HA 0.28 0.23 0.73 -0.75 4.34 4.83 1xk4B1 ALA 65 HB3 0.03 0.00 -0.17 -0.04 1.41 1.23 1xk4B1 VAL 66 H 0.04 0.75 0.28 -0.55 8.24 8.76 1xk4B1 VAL 66 HA -0.08 0.09 0.84 -0.75 4.13 4.23 1xk4B1 VAL 66 HB 0.07 0.02 0.15 -0.04 2.12 2.32 1xk4B1 VAL 66 HG13 0.10 0.01 -0.15 -0.04 0.97 0.89 1xk4B1 VAL 66 HG23 -0.49 -0.00 -0.21 -0.04 0.95 0.21 1xk4B1 ASN 67 H 0.02 0.08 0.09 -0.55 8.53 8.18 1xk4B1 ASN 67 HA 0.20 0.38 0.77 -0.75 4.76 5.35 1xk4B1 ASN 67 HB2 0.10 0.05 0.25 -0.04 2.88 3.24 1xk4B1 ASN 67 HB3 0.07 0.08 0.11 -0.04 2.79 3.00 1xk4B1 ASN 67 HD21 0.02 0.03 0.05 -0.04 7.03 7.08 1xk4B1 ASN 67 HD22 0.04 0.10 0.05 -0.04 7.74 7.89 1xk4B1 PHE 68 H 0.06 0.24 0.16 -0.55 8.34 8.25 1xk4B1 PHE 68 HA -0.93 0.12 0.38 -0.75 4.62 3.44 1xk4B1 PHE 68 HB2 -0.44 0.08 0.12 -0.04 3.15 2.87 1xk4B1 PHE 68 HB3 -0.15 -0.02 0.11 -0.04 3.06 2.96 1xk4B1 PHE 68 HD2 -0.55 -0.00 -0.04 -0.04 7.28 6.65 1xk4B1 PHE 68 HE2 0.08 0.05 -0.05 -0.04 7.38 7.42 1xk4B1 PHE 68 HZ 0.07 0.03 -0.07 -0.04 7.32 7.30 1xk4B1 GLN 69 H -0.01 0.09 -0.08 -0.55 8.47 7.92 1xk4B1 GLN 69 HA -0.23 0.13 0.49 -0.75 4.36 4.00 1xk4B1 GLN 69 HB2 -0.05 0.08 0.07 -0.04 2.15 2.21 1xk4B1 GLN 69 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1xk4B1 GLN 69 HG2 -0.01 -0.17 0.07 -0.04 2.40 2.25 1xk4B1 GLN 69 HG3 -0.03 0.06 -0.08 -0.04 2.39 2.31 1xk4B1 GLN 69 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 1xk4B1 GLN 69 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1xk4B1 GLU 70 H -0.06 -0.01 -0.25 -0.55 8.60 7.73 1xk4B1 GLU 70 HA -0.06 0.13 0.63 -0.75 4.29 4.23 1xk4B1 GLU 70 HB2 -0.02 -0.09 0.18 -0.04 2.09 2.12 1xk4B1 GLU 70 HB3 -0.05 0.25 0.16 -0.04 1.99 2.31 1xk4B1 GLU 70 HG2 -0.03 0.10 0.23 -0.04 2.34 2.59 1xk4B1 GLU 70 HG3 -0.03 -0.10 0.11 -0.04 2.34 2.27 1xk4B1 PHE 71 H -0.01 0.52 -0.14 -0.55 8.34 8.17 1xk4B1 PHE 71 HA -0.10 0.00 0.43 -0.75 4.62 4.20 1xk4B1 PHE 71 HB2 0.01 0.03 0.02 -0.04 3.15 3.17 1xk4B1 PHE 71 HB3 -0.48 0.17 0.15 -0.04 3.06 2.86 1xk4B1 PHE 71 HD2 -0.21 0.01 -0.05 -0.04 7.28 6.99 1xk4B1 PHE 71 HE2 0.04 0.05 -0.07 -0.04 7.38 7.36 1xk4B1 PHE 71 HZ 0.05 0.04 -0.06 -0.04 7.32 7.31 1xk4B1 LEU 72 H -0.37 0.48 -0.22 -0.55 8.37 7.71 1xk4B1 LEU 72 HA -0.49 -0.03 0.52 -0.75 4.35 3.60 1xk4B1 LEU 72 HB2 -0.27 0.23 0.14 -0.04 1.64 1.70 1xk4B1 LEU 72 HB3 -0.22 -0.04 0.06 -0.04 1.64 1.39 1xk4B1 LEU 72 HG -0.89 0.19 0.07 -0.04 1.64 0.96 1xk4B1 LEU 72 HD13 -0.18 -0.02 -0.00 -0.04 0.93 0.68 1xk4B1 LEU 72 HD23 -0.29 -0.02 0.00 -0.04 0.89 0.55 1xk4B1 ILE 73 H -0.16 0.42 -0.34 -0.55 8.25 7.62 1xk4B1 ILE 73 HA -0.08 0.02 0.52 -0.75 4.18 3.89 1xk4B1 ILE 73 HB -0.03 0.19 0.16 -0.04 1.89 2.17 1xk4B1 ILE 73 HG12 -0.03 -0.05 0.07 -0.04 1.49 1.44 1xk4B1 ILE 73 HG13 -0.07 0.04 0.15 -0.04 1.21 1.29 1xk4B1 ILE 73 HG23 0.07 -0.00 -0.13 -0.04 0.93 0.82 1xk4B1 ILE 73 HD13 -0.02 0.01 0.12 -0.04 0.88 0.95 1xk4B1 LEU 74 H -0.22 0.34 -0.07 -0.55 8.37 7.87 1xk4B1 LEU 74 HA -0.22 0.03 0.53 -0.75 4.35 3.94 1xk4B1 LEU 74 HB2 -0.36 -0.02 0.09 -0.04 1.64 1.32 1xk4B1 LEU 74 HB3 -0.46 0.22 0.19 -0.04 1.64 1.55 1xk4B1 LEU 74 HG -0.48 -0.00 -0.29 -0.04 1.64 0.83 1xk4B1 LEU 74 HD13 -1.24 -0.02 -0.01 -0.04 0.93 -0.38 1xk4B1 LEU 74 HD23 -0.26 -0.00 -0.08 -0.04 0.89 0.51 1xk4B1 VAL 75 H -0.55 0.44 -0.09 -0.55 8.24 7.48 1xk4B1 VAL 75 HA -0.30 0.04 0.39 -0.75 4.13 3.51 1xk4B1 VAL 75 HB -0.36 0.07 0.14 -0.04 2.12 1.93 1xk4B1 VAL 75 HG13 -0.13 -0.01 -0.10 -0.04 0.97 0.69 1xk4B1 VAL 75 HG23 -0.83 0.04 -0.03 -0.04 0.95 0.08 1xk4B1 ILE 76 H -0.17 0.61 -0.17 -0.55 8.25 7.98 1xk4B1 ILE 76 HA -0.06 -0.00 0.51 -0.75 4.18 3.88 1xk4B1 ILE 76 HB -0.06 0.13 0.21 -0.04 1.89 2.12 1xk4B1 ILE 76 HG12 -0.06 -0.06 0.04 -0.04 1.49 1.37 1xk4B1 ILE 76 HG13 -0.11 0.05 0.09 -0.04 1.21 1.20 1xk4B1 ILE 76 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.76 1xk4B1 ILE 76 HD13 -0.07 -0.02 -0.05 -0.04 0.88 0.71 1xk4B1 LYS 77 H -0.02 0.58 -0.10 -0.55 8.42 8.33 1xk4B1 LYS 77 HA 0.07 0.00 0.46 -0.75 4.32 4.11 1xk4B1 LYS 77 HB2 0.20 0.07 0.20 -0.04 1.87 2.30 1xk4B1 LYS 77 HB3 0.30 -0.04 0.04 -0.04 1.79 2.06 1xk4B1 LYS 77 HG2 0.10 -0.06 0.04 -0.04 1.46 1.49 1xk4B1 LYS 77 HG3 0.09 0.20 0.12 -0.04 1.46 1.82 1xk4B1 LYS 77 HD2 0.27 0.01 -0.05 -0.04 1.69 1.87 1xk4B1 LYS 77 HD3 0.25 -0.02 -0.01 -0.04 1.68 1.86 1xk4B1 LYS 77 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 1xk4B1 LYS 77 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.99 1xk4B1 MET 78 H -0.06 0.72 -0.09 -0.55 8.47 8.49 1xk4B1 MET 78 HA 0.07 -0.01 0.51 -0.75 4.52 4.34 1xk4B1 MET 78 HB2 -0.11 0.12 0.13 -0.04 2.15 2.24 1xk4B1 MET 78 HB3 -0.05 -0.04 -0.03 -0.04 2.03 1.87 1xk4B1 MET 78 HG2 -0.14 -0.08 0.03 -0.04 2.63 2.40 1xk4B1 MET 78 HG3 -0.26 0.13 0.05 -0.04 2.56 2.44 1xk4B1 MET 78 HE3 -0.10 0.03 0.01 -0.04 2.10 2.00 1xk4B1 GLY 79 H -0.02 0.56 -0.20 -0.55 8.43 8.22 1xk4B1 GLY 79 HA2 0.04 0.00 0.50 -0.51 4.01 4.04 1xk4B1 GLY 79 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 1xk4B1 VAL 80 H 0.04 0.68 -0.03 -0.55 8.24 8.38 1xk4B1 VAL 80 HA 0.07 0.01 0.38 -0.75 4.13 3.83 1xk4B1 VAL 80 HB 0.06 0.09 0.19 -0.04 2.12 2.41 1xk4B1 VAL 80 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.91 1xk4B1 VAL 80 HG23 0.01 0.02 0.05 -0.04 0.95 0.98 1xk4B1 ALA 81 H 0.11 0.57 -0.17 -0.55 8.40 8.36 1xk4B1 ALA 81 HA 0.06 0.01 0.37 -0.75 4.34 4.02 1xk4B1 ALA 81 HB3 0.22 0.01 0.08 -0.04 1.41 1.67 1xk4B1 ALA 82 H 0.15 0.68 -0.09 -0.55 8.40 8.59 1xk4B1 ALA 82 HA 0.14 -0.02 0.49 -0.75 4.34 4.19 1xk4B1 ALA 82 HB3 0.12 0.00 0.11 -0.04 1.41 1.60 1xk4B1 HIS 83 H 0.17 0.66 -0.16 -0.55 8.41 8.54 1xk4B1 HIS 83 HA 0.05 -0.01 0.50 -0.75 4.63 4.41 1xk4B1 HIS 83 HB2 0.02 -0.04 0.09 -0.04 3.26 3.30 1xk4B1 HIS 83 HB3 0.04 0.12 0.16 -0.04 3.20 3.47 1xk4B1 HIS 83 HD2 -0.04 -0.03 0.00 -0.04 6.97 6.86 1xk4B1 HIS 83 HE1 0.06 -0.01 -0.06 -0.04 7.75 7.68 1xk4B1 LYS 84 H 0.12 0.54 -0.11 -0.55 8.42 8.42 1xk4B1 LYS 84 HA -0.02 0.02 0.40 -0.75 4.32 3.96 1xk4B1 LYS 84 HB2 0.02 0.13 0.20 -0.04 1.87 2.18 1xk4B1 LYS 84 HB3 -0.07 -0.03 -0.09 -0.04 1.79 1.57 1xk4B1 LYS 84 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 1xk4B1 LYS 84 HG3 0.08 -0.01 0.04 -0.04 1.46 1.53 1xk4B1 LYS 84 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1xk4B1 LYS 84 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 1xk4B1 LYS 84 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1xk4B1 LYS 84 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1xk4B1 LYS 85 H -0.06 0.47 -0.19 -0.55 8.42 8.09 1xk4B1 LYS 85 HA -0.11 -0.04 0.38 -0.75 4.32 3.79 1xk4B1 LYS 85 HB2 -0.03 0.13 0.14 -0.04 1.87 2.07 1xk4B1 LYS 85 HB3 -0.08 -0.08 0.01 -0.04 1.79 1.61 1xk4B1 LYS 85 HG2 -0.28 0.19 0.09 -0.04 1.46 1.42 1xk4B1 LYS 85 HG3 -0.42 -0.09 -0.01 -0.04 1.46 0.90 1xk4B1 LYS 85 HD2 -0.28 -0.05 0.01 -0.04 1.69 1.33 1xk4B1 LYS 85 HD3 -0.22 -0.01 0.01 -0.04 1.68 1.43 1xk4B1 LYS 85 HE2 -0.48 0.04 -0.03 -0.04 2.99 2.48 1xk4B1 LYS 85 HE3 -1.56 -0.07 -0.04 -0.04 2.99 1.28 1xk4B1 SER 86 H -0.02 0.52 -0.19 -0.55 8.46 8.23 1xk4B1 SER 86 HA 0.00 -0.01 0.32 -0.75 4.49 4.05 1xk4B1 SER 86 HB2 0.01 -0.09 0.14 -0.04 3.95 3.96 1xk4B1 SER 86 HB3 0.02 0.04 0.12 -0.04 3.93 4.07 1xk4B1 HIS 87 H 0.09 0.38 -0.54 -0.55 8.41 7.79 1xk4B1 HIS 87 HA -0.06 0.13 0.35 -0.75 4.63 4.29 1xk4B1 HIS 87 HB2 -0.06 -0.07 0.13 -0.04 3.26 3.23 1xk4B1 HIS 87 HB3 -0.09 -0.00 0.02 -0.04 3.20 3.08 1xk4B1 HIS 87 HD2 -0.04 -0.05 0.05 -0.04 6.97 6.88 1xk4B1 HIS 87 HE1 -0.18 -0.06 -0.04 -0.04 7.75 7.42 1xk4B1 GLU 88 H -0.04 0.43 -0.16 -0.55 8.60 8.28 1xk4B1 GLU 88 HA -0.13 0.08 0.41 -0.75 4.29 3.90 1xk4B1 GLU 88 HB2 -0.16 0.02 0.03 -0.04 2.09 1.94 1xk4B1 GLU 88 HB3 -0.13 0.19 -0.09 -0.04 1.99 1.92 1xk4B1 GLU 88 HG2 -0.07 0.00 0.07 -0.04 2.34 2.29 1xk4B1 GLU 88 HG3 -0.08 -0.05 0.04 -0.04 2.34 2.21