============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 2 0.900 -13.764 9.587 -17.425 -99.200 -91.000 PHE 6 1.000 -8.652 12.327 -8.545 -99.200 -91.000 HIS 8 0.900 -7.308 12.949 1.735 -99.200 -91.000 HIS 11 0.900 1.001 13.109 -7.345 -99.200 -91.000 TRP 14 1.040 3.443 4.558 -5.258 -99.200 -91.000 TRP6 14 1.020 3.272 4.988 -7.572 -99.200 -91.000 PHE 20 1.000 1.748 3.230 -1.182 -99.200 -91.000 PHE 33 1.000 -0.459 1.191 2.433 -99.200 -91.000 TYR 53 0.840 -1.345 5.755 -6.335 -99.200 -91.000 PHE 55 1.000 -6.483 -2.718 -1.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k42A4 GLY 1 HA2 -0.05 0.00 0.16 -0.51 4.01 3.62 2k42A4 GLY 1 HA3 -0.12 -0.10 0.17 -0.51 4.01 3.45 2k42A4 HIS 2 H -0.00 0.08 -0.01 -0.55 8.41 7.93 2k42A4 HIS 2 HA 0.01 0.25 0.80 -0.75 4.63 4.94 2k42A4 HIS 2 HB2 -0.03 -0.03 0.05 -0.04 3.26 3.21 2k42A4 HIS 2 HB3 -0.01 0.02 0.19 -0.04 3.20 3.36 2k42A4 HIS 2 HD2 0.01 -0.03 0.03 -0.04 6.97 6.94 2k42A4 HIS 2 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 2k42A4 MET 3 H -0.09 0.16 -0.14 -0.55 8.47 7.86 2k42A4 MET 3 HA -0.25 -0.02 0.27 -0.75 4.52 3.76 2k42A4 MET 3 HB2 0.13 0.21 -0.21 -0.04 2.15 2.24 2k42A4 MET 3 HB3 0.23 0.00 0.17 -0.04 2.03 2.38 2k42A4 MET 3 HG2 0.19 0.03 -0.04 -0.04 2.63 2.77 2k42A4 MET 3 HG3 0.64 -0.02 -0.00 -0.04 2.56 3.14 2k42A4 MET 3 HE3 0.11 0.01 -0.02 -0.04 2.10 2.16 2k42A4 SER 4 H -0.29 -0.03 -0.03 -0.55 8.46 7.56 2k42A4 SER 4 HA -0.06 0.29 0.79 -0.75 4.49 4.75 2k42A4 SER 4 HB2 -0.11 -0.01 0.02 -0.04 3.95 3.80 2k42A4 SER 4 HB3 -0.06 0.05 0.04 -0.04 3.93 3.92 2k42A4 GLY 5 H -0.43 -0.03 -0.01 -0.55 8.43 7.42 2k42A4 GLY 5 HA2 -0.10 0.27 0.91 -0.51 4.01 4.59 2k42A4 GLY 5 HA3 -0.16 0.08 0.38 -0.51 4.01 3.80 2k42A4 PHE 6 H -0.02 0.31 -0.28 -0.55 8.34 7.80 2k42A4 PHE 6 HA -0.01 0.21 0.95 -0.75 4.62 5.02 2k42A4 PHE 6 HB2 -0.01 0.06 0.04 -0.04 3.15 3.20 2k42A4 PHE 6 HB3 -0.01 0.02 0.02 -0.04 3.06 3.04 2k42A4 PHE 6 HD2 -0.00 0.12 0.04 -0.04 7.28 7.39 2k42A4 PHE 6 HE2 -0.01 0.02 0.02 -0.04 7.38 7.36 2k42A4 PHE 6 HZ -0.02 0.06 -0.01 -0.04 7.32 7.32 2k42A4 LYS 7 H 0.07 0.20 -0.21 -0.55 8.42 7.93 2k42A4 LYS 7 HA -0.05 0.18 0.66 -0.75 4.32 4.35 2k42A4 LYS 7 HB2 0.03 -0.09 0.07 -0.04 1.87 1.83 2k42A4 LYS 7 HB3 -0.15 0.04 0.04 -0.04 1.79 1.67 2k42A4 LYS 7 HG2 -0.00 -0.05 -0.05 -0.04 1.46 1.32 2k42A4 LYS 7 HG3 -0.00 0.02 0.00 -0.04 1.46 1.44 2k42A4 LYS 7 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 2k42A4 LYS 7 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.59 2k42A4 LYS 7 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2k42A4 LYS 7 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 2k42A4 HIS 8 H 0.15 0.09 0.06 -0.55 8.41 8.17 2k42A4 HIS 8 HA 0.04 0.25 0.78 -0.75 4.63 4.95 2k42A4 HIS 8 HB2 0.07 -0.07 0.07 -0.04 3.26 3.29 2k42A4 HIS 8 HB3 0.06 -0.10 0.06 -0.04 3.20 3.18 2k42A4 HIS 8 HD2 0.03 -0.01 0.06 -0.04 6.97 7.00 2k42A4 HIS 8 HE1 0.02 0.04 -0.06 -0.04 7.75 7.70 2k42A4 VAL 9 H 0.09 0.04 0.19 -0.55 8.24 8.01 2k42A4 VAL 9 HA -0.04 0.12 0.63 -0.75 4.13 4.08 2k42A4 VAL 9 HB -0.21 0.10 -0.37 -0.04 2.12 1.60 2k42A4 VAL 9 HG13 -0.15 0.03 -0.15 -0.04 0.97 0.66 2k42A4 VAL 9 HG23 -0.62 0.01 0.12 -0.04 0.95 0.43 2k42A4 SER 10 H 0.07 -0.02 0.18 -0.55 8.46 8.13 2k42A4 SER 10 HA -0.02 0.24 0.39 -0.75 4.49 4.34 2k42A4 SER 10 HB2 0.10 -0.07 0.13 -0.04 3.95 4.08 2k42A4 SER 10 HB3 0.08 0.13 0.20 -0.04 3.93 4.30 2k42A4 HIS 11 H -0.16 0.22 -1.19 -0.55 8.41 6.73 2k42A4 HIS 11 HA 0.16 0.08 0.23 -0.75 4.63 4.35 2k42A4 HIS 11 HB2 0.07 0.15 0.03 -0.04 3.26 3.48 2k42A4 HIS 11 HB3 0.10 0.08 0.22 -0.04 3.20 3.55 2k42A4 HIS 11 HD2 0.11 -0.01 0.03 -0.04 6.97 7.05 2k42A4 HIS 11 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 2k42A4 VAL 12 H 0.18 -0.11 -0.78 -0.55 8.24 6.98 2k42A4 VAL 12 HA 0.19 0.00 0.18 -0.75 4.13 3.75 2k42A4 VAL 12 HB 0.36 -0.01 0.13 -0.04 2.12 2.56 2k42A4 VAL 12 HG13 0.26 -0.03 -0.09 -0.04 0.97 1.08 2k42A4 VAL 12 HG23 0.56 0.02 -0.30 -0.04 0.95 1.18 2k42A4 GLY 13 H 0.20 0.25 -0.58 -0.55 8.43 7.75 2k42A4 GLY 13 HA2 0.11 0.03 0.26 -0.51 4.01 3.90 2k42A4 GLY 13 HA3 0.15 0.09 0.48 -0.51 4.01 4.23 2k42A4 TRP 14 H 0.24 0.63 -0.07 -0.55 7.97 8.22 2k42A4 TRP 14 HA -0.25 0.14 0.59 -0.75 4.62 4.36 2k42A4 TRP 14 HB2 -0.54 -0.06 -0.11 -0.04 3.23 2.48 2k42A4 TRP 14 HB3 -0.48 0.07 0.06 -0.04 3.23 2.84 2k42A4 TRP 14 HD1 -1.59 -0.06 -0.33 -0.04 7.22 5.21 2k42A4 TRP 14 HE1 -0.37 -0.10 -0.53 -0.04 10.20 9.16 2k42A4 TRP 14 HE3 -0.51 0.01 -0.13 -0.04 7.59 6.91 2k42A4 TRP 14 HZ2 -0.12 0.01 -0.02 -0.04 7.44 7.27 2k42A4 TRP 14 HZ3 -0.18 -0.01 -0.06 -0.04 7.13 6.83 2k42A4 TRP 14 HH2 -0.08 0.01 -0.03 -0.04 7.19 7.05 2k42A4 ASP 15 H -0.72 0.94 0.24 -0.55 8.40 8.31 2k42A4 ASP 15 HA -0.68 0.23 0.91 -0.75 4.63 4.34 2k42A4 ASP 15 HB2 -0.29 0.09 -0.02 -0.04 2.71 2.45 2k42A4 ASP 15 HB3 -0.38 0.02 0.09 -0.04 2.70 2.39 2k42A4 PRO 16 HA -1.24 0.09 0.28 -0.51 4.44 3.05 2k42A4 PRO 16 HB2 -0.23 0.04 -0.04 -0.04 2.28 2.01 2k42A4 PRO 16 HB3 -0.30 0.05 0.09 -0.04 2.02 1.82 2k42A4 PRO 16 HG2 -0.30 -0.01 0.07 -0.04 2.03 1.75 2k42A4 PRO 16 HG3 -0.27 0.08 0.07 -0.04 2.03 1.88 2k42A4 PRO 16 HD2 -0.49 0.09 0.25 -0.04 3.68 3.48 2k42A4 PRO 16 HD3 -0.71 0.22 0.15 -0.04 3.65 3.27 2k42A4 GLN 17 H -0.41 -0.03 -0.39 -0.55 8.47 7.10 2k42A4 GLN 17 HA -0.14 0.20 0.87 -0.75 4.36 4.52 2k42A4 GLN 17 HB2 -0.16 -0.04 0.05 -0.04 2.15 1.96 2k42A4 GLN 17 HB3 -0.11 0.03 -0.01 -0.04 2.02 1.90 2k42A4 GLN 17 HG2 -0.11 0.05 -0.10 -0.04 2.40 2.20 2k42A4 GLN 17 HG3 -0.17 -0.06 -0.08 -0.04 2.39 2.04 2k42A4 GLN 17 HE21 -0.10 -0.01 -0.03 -0.04 6.97 6.80 2k42A4 GLN 17 HE22 -0.07 0.02 -0.01 -0.04 7.69 7.58 2k42A4 ASN 18 H -0.27 -0.06 -0.04 -0.55 8.53 7.61 2k42A4 ASN 18 HA -0.10 0.21 0.42 -0.75 4.76 4.53 2k42A4 ASN 18 HB2 -0.17 -0.06 0.04 -0.04 2.88 2.65 2k42A4 ASN 18 HB3 -0.09 0.04 0.05 -0.04 2.79 2.74 2k42A4 ASN 18 HD21 -0.05 0.04 0.05 -0.04 7.03 7.03 2k42A4 ASN 18 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62 2k42A4 GLY 19 H -0.42 0.19 -0.29 -0.55 8.43 7.35 2k42A4 GLY 19 HA2 -0.28 -0.02 0.22 -0.51 4.01 3.42 2k42A4 GLY 19 HA3 -0.02 0.24 0.38 -0.51 4.01 4.10 2k42A4 PHE 20 H 0.25 0.41 0.33 -0.55 8.34 8.78 2k42A4 PHE 20 HA 0.21 0.06 0.54 -0.75 4.62 4.67 2k42A4 PHE 20 HB2 0.13 0.01 0.15 -0.04 3.15 3.40 2k42A4 PHE 20 HB3 0.25 0.01 -0.12 -0.04 3.06 3.15 2k42A4 PHE 20 HD2 0.15 0.09 0.02 -0.04 7.28 7.49 2k42A4 PHE 20 HE2 0.06 -0.03 -0.00 -0.04 7.38 7.37 2k42A4 PHE 20 HZ 0.07 -0.06 -0.17 -0.04 7.32 7.12 2k42A4 ASP 21 H 0.17 0.56 0.21 -0.55 8.40 8.80 2k42A4 ASP 21 HA 0.07 0.06 0.54 -0.75 4.63 4.55 2k42A4 ASP 21 HB2 0.04 0.16 0.17 -0.04 2.71 3.04 2k42A4 ASP 21 HB3 0.09 -0.02 0.18 -0.04 2.70 2.92 2k42A4 VAL 22 H 0.09 0.29 0.23 -0.55 8.24 8.30 2k42A4 VAL 22 HA 0.13 0.07 0.17 -0.75 4.13 3.75 2k42A4 VAL 22 HB 0.07 -0.01 0.05 -0.04 2.12 2.18 2k42A4 VAL 22 HG13 0.11 0.06 0.05 -0.04 0.97 1.14 2k42A4 VAL 22 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 2k42A4 ASN 23 H 0.05 0.08 -0.26 -0.55 8.53 7.85 2k42A4 ASN 23 HA 0.03 0.21 0.69 -0.75 4.76 4.93 2k42A4 ASN 23 HB2 0.02 0.04 0.11 -0.04 2.88 3.01 2k42A4 ASN 23 HB3 0.03 -0.00 0.03 -0.04 2.79 2.80 2k42A4 ASN 23 HD21 0.02 0.04 -0.23 -0.04 7.03 6.82 2k42A4 ASN 23 HD22 0.02 0.00 -0.10 -0.04 7.74 7.61 2k42A4 ASN 24 H 0.07 0.22 -0.46 -0.55 8.53 7.82 2k42A4 ASN 24 HA 0.04 0.21 0.76 -0.75 4.76 5.02 2k42A4 ASN 24 HB2 0.06 -0.00 0.05 -0.04 2.88 2.95 2k42A4 ASN 24 HB3 0.06 -0.03 0.16 -0.04 2.79 2.94 2k42A4 ASN 24 HD21 0.03 -0.00 -0.02 -0.04 7.03 6.99 2k42A4 ASN 24 HD22 0.02 0.00 -0.05 -0.04 7.74 7.67 2k42A4 LEU 25 H 0.07 0.12 -0.39 -0.55 8.37 7.62 2k42A4 LEU 25 HA 0.13 0.04 0.40 -0.75 4.35 4.16 2k42A4 LEU 25 HB2 0.05 0.16 0.05 -0.04 1.64 1.85 2k42A4 LEU 25 HB3 0.01 -0.06 -0.13 -0.04 1.64 1.41 2k42A4 LEU 25 HG 0.16 0.10 -0.30 -0.04 1.64 1.57 2k42A4 LEU 25 HD13 0.13 0.02 -0.08 -0.04 0.93 0.95 2k42A4 LEU 25 HD23 0.25 -0.02 -0.15 -0.04 0.89 0.93 2k42A4 ASP 26 H 0.05 0.12 0.15 -0.55 8.40 8.17 2k42A4 ASP 26 HA -0.01 0.21 0.55 -0.75 4.63 4.62 2k42A4 ASP 26 HB2 -0.01 0.09 0.13 -0.04 2.71 2.88 2k42A4 ASP 26 HB3 -0.05 -0.10 0.15 -0.04 2.70 2.65 2k42A4 PRO 27 HA -0.05 0.15 0.32 -0.51 4.44 4.35 2k42A4 PRO 27 HB2 -0.05 -0.04 0.10 -0.04 2.28 2.25 2k42A4 PRO 27 HB3 -0.03 0.09 0.08 -0.04 2.02 2.12 2k42A4 PRO 27 HG2 -0.02 0.05 0.09 -0.04 2.03 2.12 2k42A4 PRO 27 HG3 -0.02 0.12 0.10 -0.04 2.03 2.19 2k42A4 PRO 27 HD2 -0.04 0.04 0.21 -0.04 3.68 3.85 2k42A4 PRO 27 HD3 -0.01 0.28 0.23 -0.04 3.65 4.10 2k42A4 ASP 28 H -0.09 0.11 -0.22 -0.55 8.40 7.65 2k42A4 ASP 28 HA -0.11 0.15 0.37 -0.75 4.63 4.28 2k42A4 ASP 28 HB2 -0.11 -0.07 0.04 -0.04 2.71 2.53 2k42A4 ASP 28 HB3 -0.11 0.06 -0.04 -0.04 2.70 2.58 2k42A4 LEU 29 H -0.20 0.04 -0.26 -0.55 8.37 7.41 2k42A4 LEU 29 HA -0.89 0.04 0.44 -0.75 4.35 3.19 2k42A4 LEU 29 HB2 -0.22 0.11 0.12 -0.04 1.64 1.60 2k42A4 LEU 29 HB3 -0.66 0.04 0.01 -0.04 1.64 0.99 2k42A4 LEU 29 HG -0.13 -0.10 0.05 -0.04 1.64 1.42 2k42A4 LEU 29 HD13 0.14 -0.03 0.06 -0.04 0.93 1.06 2k42A4 LEU 29 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.74 2k42A4 ARG 30 H -0.20 0.76 -0.22 -0.55 8.46 8.25 2k42A4 ARG 30 HA -0.09 0.01 0.30 -0.75 4.34 3.79 2k42A4 ARG 30 HB2 -0.05 0.03 -0.13 -0.04 1.90 1.71 2k42A4 ARG 30 HB3 -0.07 0.14 0.02 -0.04 1.80 1.85 2k42A4 ARG 30 HG2 -0.02 0.00 -0.06 -0.04 1.67 1.55 2k42A4 ARG 30 HG3 -0.03 -0.01 -0.17 -0.04 1.67 1.42 2k42A4 ARG 30 HD2 0.01 -0.06 0.05 -0.04 3.22 3.18 2k42A4 ARG 30 HD3 0.01 0.10 0.02 -0.04 3.22 3.31 2k42A4 SER 31 H -0.17 0.37 -0.36 -0.55 8.46 7.75 2k42A4 SER 31 HA -0.07 0.06 0.45 -0.75 4.49 4.18 2k42A4 SER 31 HB2 -0.08 0.10 0.12 -0.04 3.95 4.06 2k42A4 SER 31 HB3 -0.10 0.04 0.11 -0.04 3.93 3.94 2k42A4 LEU 32 H -0.27 0.66 -0.01 -0.55 8.37 8.20 2k42A4 LEU 32 HA -0.07 0.04 0.29 -0.75 4.35 3.86 2k42A4 LEU 32 HB2 -0.16 0.03 0.09 -0.04 1.64 1.56 2k42A4 LEU 32 HB3 -0.54 -0.01 0.19 -0.04 1.64 1.24 2k42A4 LEU 32 HG 0.12 -0.01 -0.39 -0.04 1.64 1.32 2k42A4 LEU 32 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 2k42A4 LEU 32 HD23 0.18 -0.01 -0.06 -0.04 0.89 0.96 2k42A4 PHE 33 H -0.48 0.61 -0.03 -0.55 8.34 7.89 2k42A4 PHE 33 HA -0.10 -0.03 0.26 -0.75 4.62 4.00 2k42A4 PHE 33 HB2 -0.09 0.08 0.02 -0.04 3.15 3.13 2k42A4 PHE 33 HB3 -0.09 -0.02 0.01 -0.04 3.06 2.92 2k42A4 PHE 33 HD2 -0.19 -0.01 -0.09 -0.04 7.28 6.95 2k42A4 PHE 33 HE2 -0.52 -0.01 -0.06 -0.04 7.38 6.75 2k42A4 PHE 33 HZ -0.61 -0.04 -0.05 -0.04 7.32 6.58 2k42A4 SER 34 H 0.02 0.25 -0.47 -0.55 8.46 7.73 2k42A4 SER 34 HA 0.04 0.07 0.37 -0.75 4.49 4.22 2k42A4 SER 34 HB2 -0.01 0.18 0.12 -0.04 3.95 4.20 2k42A4 SER 34 HB3 0.01 -0.08 0.03 -0.04 3.93 3.84 2k42A4 ARG 35 H -0.01 0.45 -0.14 -0.55 8.46 8.22 2k42A4 ARG 35 HA -0.00 0.01 0.46 -0.75 4.34 4.06 2k42A4 ARG 35 HB2 -0.01 0.14 0.23 -0.04 1.90 2.21 2k42A4 ARG 35 HB3 -0.00 -0.06 0.02 -0.04 1.80 1.71 2k42A4 ARG 35 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.60 2k42A4 ARG 35 HG3 -0.02 0.07 0.07 -0.04 1.67 1.75 2k42A4 ARG 35 HD2 -0.03 -0.06 -0.06 -0.04 3.22 3.04 2k42A4 ARG 35 HD3 -0.03 -0.03 -0.20 -0.04 3.22 2.92 2k42A4 ALA 36 H 0.02 0.58 -0.14 -0.55 8.40 8.31 2k42A4 ALA 36 HA -0.02 0.05 0.34 -0.75 4.34 3.96 2k42A4 ALA 36 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.38 2k42A4 GLY 37 H 0.01 0.33 -0.76 -0.55 8.43 7.47 2k42A4 GLY 37 HA2 0.00 0.05 0.25 -0.51 4.01 3.80 2k42A4 GLY 37 HA3 -0.01 0.12 0.72 -0.51 4.01 4.34 2k42A4 ILE 38 H 0.00 0.15 -0.38 -0.55 8.25 7.47 2k42A4 ILE 38 HA -0.01 -0.07 0.44 -0.75 4.18 3.79 2k42A4 ILE 38 HB 0.01 0.01 0.10 -0.04 1.89 1.98 2k42A4 ILE 38 HG12 -0.08 -0.02 -0.06 -0.04 1.49 1.29 2k42A4 ILE 38 HG13 -0.05 0.05 -0.12 -0.04 1.21 1.05 2k42A4 ILE 38 HG23 -0.07 0.00 -0.21 -0.04 0.93 0.61 2k42A4 ILE 38 HD13 -0.16 -0.02 -0.02 -0.04 0.88 0.64 2k42A4 SER 39 H 0.01 0.12 0.27 -0.55 8.46 8.31 2k42A4 SER 39 HA 0.03 0.24 0.54 -0.75 4.49 4.54 2k42A4 SER 39 HB2 0.02 -0.16 0.12 -0.04 3.95 3.89 2k42A4 SER 39 HB3 0.02 -0.05 0.18 -0.04 3.93 4.04 2k42A4 GLU 40 H 0.03 0.22 0.15 -0.55 8.60 8.46 2k42A4 GLU 40 HA 0.07 0.14 0.29 -0.75 4.29 4.04 2k42A4 GLU 40 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 2k42A4 GLU 40 HB3 0.05 0.04 0.06 -0.04 1.99 2.09 2k42A4 GLU 40 HG2 0.06 0.05 0.03 -0.04 2.34 2.44 2k42A4 GLU 40 HG3 0.04 -0.01 0.08 -0.04 2.34 2.42 2k42A4 ALA 41 H 0.03 0.06 -0.22 -0.55 8.40 7.72 2k42A4 ALA 41 HA 0.02 0.17 0.52 -0.75 4.34 4.29 2k42A4 ALA 41 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2k42A4 GLN 42 H 0.02 0.09 -0.28 -0.55 8.47 7.76 2k42A4 GLN 42 HA 0.02 0.04 0.41 -0.75 4.36 4.08 2k42A4 GLN 42 HB2 0.01 0.15 0.06 -0.04 2.15 2.32 2k42A4 GLN 42 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 2k42A4 GLN 42 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 2k42A4 GLN 42 HG3 0.01 -0.08 0.07 -0.04 2.39 2.35 2k42A4 GLN 42 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.88 2k42A4 GLN 42 HE22 -0.01 0.09 -0.03 -0.04 7.69 7.70 2k42A4 LEU 43 H 0.05 0.38 -0.36 -0.55 8.37 7.89 2k42A4 LEU 43 HA 0.13 0.01 0.59 -0.75 4.35 4.32 2k42A4 LEU 43 HB2 0.10 0.04 0.07 -0.04 1.64 1.81 2k42A4 LEU 43 HB3 0.20 0.02 0.10 -0.04 1.64 1.92 2k42A4 LEU 43 HG 0.04 0.15 -0.27 -0.04 1.64 1.51 2k42A4 LEU 43 HD13 0.23 -0.02 -0.13 -0.04 0.93 0.98 2k42A4 LEU 43 HD23 -0.33 -0.02 -0.07 -0.04 0.89 0.43 2k42A4 THR 44 H 0.05 0.18 -0.61 -0.55 8.28 7.35 2k42A4 THR 44 HA 0.02 0.61 0.98 -0.75 4.39 5.25 2k42A4 THR 44 HB 0.00 -0.10 0.25 -0.04 4.32 4.43 2k42A4 THR 44 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 2k42A4 ASP 45 H 0.05 0.12 -0.59 -0.55 8.40 7.43 2k42A4 ASP 45 HA 0.01 0.14 0.77 -0.75 4.63 4.79 2k42A4 ASP 45 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 2k42A4 ASP 45 HB3 0.04 0.07 0.12 -0.04 2.70 2.89 2k42A4 ALA 46 H 0.01 0.08 0.15 -0.55 8.40 8.08 2k42A4 ALA 46 HA -0.01 0.33 0.42 -0.75 4.34 4.32 2k42A4 ALA 46 HB3 -0.01 0.00 0.19 -0.04 1.41 1.55 2k42A4 GLU 47 H 0.03 0.10 0.12 -0.55 8.60 8.31 2k42A4 GLU 47 HA 0.07 0.13 0.34 -0.75 4.29 4.08 2k42A4 GLU 47 HB2 0.04 0.05 0.00 -0.04 2.09 2.14 2k42A4 GLU 47 HB3 0.03 0.05 0.10 -0.04 1.99 2.14 2k42A4 GLU 47 HG2 0.03 -0.14 0.08 -0.04 2.34 2.26 2k42A4 GLU 47 HG3 0.02 0.07 0.01 -0.04 2.34 2.41 2k42A4 THR 48 H 0.04 0.02 -0.24 -0.55 8.28 7.56 2k42A4 THR 48 HA 0.03 0.08 0.33 -0.75 4.39 4.08 2k42A4 THR 48 HB 0.04 0.19 0.11 -0.04 4.32 4.62 2k42A4 THR 48 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 2k42A4 SER 49 H 0.11 0.30 -0.29 -0.55 8.46 8.03 2k42A4 SER 49 HA 0.27 -0.00 0.29 -0.75 4.49 4.30 2k42A4 SER 49 HB2 0.21 0.18 0.07 -0.04 3.95 4.38 2k42A4 SER 49 HB3 0.20 -0.16 0.13 -0.04 3.93 4.06 2k42A4 LYS 50 H 0.23 0.50 -0.27 -0.55 8.42 8.33 2k42A4 LYS 50 HA 0.21 0.01 0.40 -0.75 4.32 4.19 2k42A4 LYS 50 HB2 0.38 0.17 0.13 -0.04 1.87 2.52 2k42A4 LYS 50 HB3 0.17 0.04 0.12 -0.04 1.79 2.08 2k42A4 LYS 50 HG2 0.13 -0.05 -0.12 -0.04 1.46 1.38 2k42A4 LYS 50 HG3 0.45 -0.03 0.05 -0.04 1.46 1.88 2k42A4 LYS 50 HD2 0.20 0.07 0.01 -0.04 1.69 1.93 2k42A4 LYS 50 HD3 0.13 -0.02 -0.03 -0.04 1.68 1.72 2k42A4 LYS 50 HE2 0.11 -0.01 -0.01 -0.04 2.99 3.05 2k42A4 LYS 50 HE3 0.12 -0.02 -0.03 -0.04 2.99 3.03 2k42A4 LEU 51 H 0.10 0.55 -0.26 -0.55 8.37 8.21 2k42A4 LEU 51 HA 0.05 0.03 0.52 -0.75 4.35 4.20 2k42A4 LEU 51 HB2 0.05 0.17 0.14 -0.04 1.64 1.95 2k42A4 LEU 51 HB3 0.05 -0.05 0.06 -0.04 1.64 1.66 2k42A4 LEU 51 HG 0.06 -0.02 -0.00 -0.04 1.64 1.64 2k42A4 LEU 51 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 2k42A4 LEU 51 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2k42A4 ILE 52 H 0.09 0.57 -0.09 -0.55 8.25 8.28 2k42A4 ILE 52 HA 0.06 0.08 0.70 -0.75 4.18 4.26 2k42A4 ILE 52 HB 0.36 0.13 0.13 -0.04 1.89 2.46 2k42A4 ILE 52 HG12 -0.16 -0.03 -0.01 -0.04 1.49 1.25 2k42A4 ILE 52 HG13 0.01 0.47 -0.01 -0.04 1.21 1.63 2k42A4 ILE 52 HG23 -0.47 -0.02 -0.07 -0.04 0.93 0.32 2k42A4 ILE 52 HD13 -0.27 -0.03 -0.12 -0.04 0.88 0.42 2k42A4 TYR 53 H 0.10 0.62 -0.16 -0.55 8.29 8.30 2k42A4 TYR 53 HA 0.06 -0.02 0.44 -0.75 4.56 4.28 2k42A4 TYR 53 HB2 -1.11 0.07 0.09 -0.04 3.06 2.07 2k42A4 TYR 53 HB3 -0.83 0.21 0.13 -0.04 2.98 2.45 2k42A4 TYR 53 HD2 -0.40 0.03 -0.08 -0.04 7.15 6.67 2k42A4 TYR 53 HE2 -0.06 -0.04 -0.11 -0.04 6.85 6.59 2k42A4 ASP 54 H -0.01 0.57 -0.09 -0.55 8.40 8.32 2k42A4 ASP 54 HA -0.11 0.03 0.48 -0.75 4.63 4.27 2k42A4 ASP 54 HB2 -0.00 0.05 0.11 -0.04 2.71 2.82 2k42A4 ASP 54 HB3 0.04 0.05 0.20 -0.04 2.70 2.94 2k42A4 PHE 55 H 0.16 0.35 -0.55 -0.55 8.34 7.75 2k42A4 PHE 55 HA -0.03 0.04 0.47 -0.75 4.62 4.34 2k42A4 PHE 55 HB2 -0.00 0.05 0.17 -0.04 3.15 3.32 2k42A4 PHE 55 HB3 0.01 0.20 0.29 -0.04 3.06 3.51 2k42A4 PHE 55 HD2 0.03 0.03 -0.04 -0.04 7.28 7.25 2k42A4 PHE 55 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 2k42A4 PHE 55 HZ 0.02 0.01 -0.05 -0.04 7.32 7.25 2k42A4 ILE 56 H 0.12 0.59 -0.14 -0.55 8.25 8.26 2k42A4 ILE 56 HA -0.21 0.04 0.38 -0.75 4.18 3.64 2k42A4 ILE 56 HB -0.12 0.16 0.14 -0.04 1.89 2.03 2k42A4 ILE 56 HG12 0.24 -0.06 -0.01 -0.04 1.49 1.62 2k42A4 ILE 56 HG13 0.36 0.33 0.08 -0.04 1.21 1.94 2k42A4 ILE 56 HG23 -0.03 -0.04 -0.27 -0.04 0.93 0.55 2k42A4 ILE 56 HD13 0.37 -0.04 -0.07 -0.04 0.88 1.10 2k42A4 GLU 57 H -0.25 0.61 -0.18 -0.55 8.60 8.24 2k42A4 GLU 57 HA -0.18 -0.07 0.46 -0.75 4.29 3.75 2k42A4 GLU 57 HB2 -0.21 0.12 0.19 -0.04 2.09 2.15 2k42A4 GLU 57 HB3 -0.14 0.04 -0.04 -0.04 1.99 1.82 2k42A4 GLU 57 HG2 -0.46 -0.05 0.03 -0.04 2.34 1.82 2k42A4 GLU 57 HG3 -0.25 0.01 -0.00 -0.04 2.34 2.06 2k42A4 ASP 58 H -0.16 0.55 -0.25 -0.55 8.40 7.99 2k42A4 ASP 58 HA -0.10 0.01 0.38 -0.75 4.63 4.16 2k42A4 ASP 58 HB2 -0.07 0.06 0.16 -0.04 2.71 2.82 2k42A4 ASP 58 HB3 -0.21 0.18 0.23 -0.04 2.70 2.86 2k42A4 GLN 59 H -0.32 0.40 -0.34 -0.55 8.47 7.66 2k42A4 GLN 59 HA -0.19 0.08 0.52 -0.75 4.36 4.02 2k42A4 GLN 59 HB2 -0.30 0.08 0.12 -0.04 2.15 2.01 2k42A4 GLN 59 HB3 -0.19 -0.10 0.02 -0.04 2.02 1.71 2k42A4 GLN 59 HG2 -0.94 0.20 0.01 -0.04 2.40 1.63 2k42A4 GLN 59 HG3 -0.47 -0.08 -0.04 -0.04 2.39 1.75 2k42A4 GLN 59 HE21 -0.46 -0.00 -0.05 -0.04 6.97 6.42 2k42A4 GLN 59 HE22 -0.09 -0.01 -0.05 -0.04 7.69 7.51 2k42A4 GLY 60 H -0.15 0.33 -0.41 -0.55 8.43 7.65 2k42A4 GLY 60 HA2 -0.11 0.06 0.32 -0.51 4.01 3.78 2k42A4 GLY 60 HA3 -0.10 0.14 0.94 -0.51 4.01 4.48 2k42A4 GLY 61 H -0.13 0.53 0.24 -0.55 8.43 8.52 2k42A4 GLY 61 HA2 -0.09 0.03 0.23 -0.51 4.01 3.67 2k42A4 GLY 61 HA3 -0.06 0.21 1.00 -0.51 4.01 4.65 2k42A4 LEU 62 H 0.04 0.23 0.18 -0.55 8.37 8.28 2k42A4 LEU 62 HA 0.02 0.11 0.33 -0.75 4.35 4.05 2k42A4 LEU 62 HB2 0.12 0.00 0.17 -0.04 1.64 1.89 2k42A4 LEU 62 HB3 0.03 0.02 -0.02 -0.04 1.64 1.63 2k42A4 LEU 62 HG 0.09 -0.05 -0.02 -0.04 1.64 1.63 2k42A4 LEU 62 HD13 0.10 0.01 -0.02 -0.04 0.93 0.99 2k42A4 LEU 62 HD23 0.11 0.02 -0.02 -0.04 0.89 0.97 2k42A4 GLU 63 H 0.04 0.15 -0.12 -0.55 8.60 8.11 2k42A4 GLU 63 HA 0.05 0.07 0.29 -0.75 4.29 3.94 2k42A4 GLU 63 HB2 0.00 0.10 0.01 -0.04 2.09 2.16 2k42A4 GLU 63 HB3 0.02 0.08 0.02 -0.04 1.99 2.07 2k42A4 GLU 63 HG2 0.08 -0.04 0.11 -0.04 2.34 2.45 2k42A4 GLU 63 HG3 0.04 0.07 0.02 -0.04 2.34 2.43 2k42A4 ALA 64 H -0.03 0.16 -0.49 -0.55 8.40 7.50 2k42A4 ALA 64 HA -0.03 0.08 0.36 -0.75 4.34 4.00 2k42A4 ALA 64 HB3 -0.07 0.06 -0.10 -0.04 1.41 1.26 2k42A4 VAL 65 H -0.03 0.28 -0.31 -0.55 8.24 7.63 2k42A4 VAL 65 HA -0.01 0.07 0.37 -0.75 4.13 3.81 2k42A4 VAL 65 HB 0.00 0.13 0.16 -0.04 2.12 2.37 2k42A4 VAL 65 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.85 2k42A4 VAL 65 HG23 -0.02 0.05 0.04 -0.04 0.95 0.98 2k42A4 ARG 66 H -0.01 0.46 -0.13 -0.55 8.46 8.23 2k42A4 ARG 66 HA -0.03 0.00 0.35 -0.75 4.34 3.91 2k42A4 ARG 66 HB2 0.01 0.13 0.09 -0.04 1.90 2.08 2k42A4 ARG 66 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.77 2k42A4 ARG 66 HG2 -0.05 -0.09 0.00 -0.04 1.67 1.49 2k42A4 ARG 66 HG3 -0.02 0.30 0.02 -0.04 1.67 1.94 2k42A4 ARG 66 HD2 0.04 0.01 -0.06 -0.04 3.22 3.17 2k42A4 ARG 66 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 2k42A4 GLN 67 H -0.01 0.29 -0.56 -0.55 8.47 7.64 2k42A4 GLN 67 HA -0.00 0.07 0.44 -0.75 4.36 4.11 2k42A4 GLN 67 HB2 -0.01 0.12 0.15 -0.04 2.15 2.37 2k42A4 GLN 67 HB3 -0.01 -0.02 -0.02 -0.04 2.02 1.93 2k42A4 GLN 67 HG2 -0.00 0.34 0.06 -0.04 2.40 2.75 2k42A4 GLN 67 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.26 2k42A4 GLN 67 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 2k42A4 GLN 67 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.58 2k42A4 GLU 68 H -0.01 0.57 0.00 -0.55 8.60 8.62 2k42A4 GLU 68 HA 0.00 -0.05 0.36 -0.75 4.29 3.85 2k42A4 GLU 68 HB2 0.02 0.13 0.14 -0.04 2.09 2.34 2k42A4 GLU 68 HB3 0.03 -0.05 0.04 -0.04 1.99 1.96 2k42A4 GLU 68 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.31 2k42A4 GLU 68 HG3 -0.02 0.17 0.02 -0.04 2.34 2.47 2k42A4 MET 69 H 0.00 0.32 -0.51 -0.55 8.47 7.74 2k42A4 MET 69 HA 0.00 0.02 0.32 -0.75 4.52 4.11 2k42A4 MET 69 HB2 -0.01 0.24 0.06 -0.04 2.15 2.40 2k42A4 MET 69 HB3 -0.01 -0.02 -0.03 -0.04 2.03 1.92 2k42A4 MET 69 HG2 -0.01 -0.02 0.02 -0.04 2.63 2.58 2k42A4 MET 69 HG3 -0.01 0.10 0.03 -0.04 2.56 2.63 2k42A4 MET 69 HE3 -0.08 -0.01 0.01 -0.04 2.10 1.98 2k42A4 ARG 70 H -0.00 0.46 -0.28 -0.55 8.46 8.08 2k42A4 ARG 70 HA -0.00 0.15 0.76 -0.75 4.34 4.49 2k42A4 ARG 70 HB2 -0.00 0.05 0.08 -0.04 1.90 1.99 2k42A4 ARG 70 HB3 -0.00 -0.03 0.16 -0.04 1.80 1.88 2k42A4 ARG 70 HG2 -0.00 -0.05 0.00 -0.04 1.67 1.58 2k42A4 ARG 70 HG3 -0.01 0.03 -0.12 -0.04 1.67 1.53 2k42A4 ARG 70 HD2 -0.01 -0.12 -0.07 -0.04 3.22 2.98 2k42A4 ARG 70 HD3 -0.01 0.05 0.04 -0.04 3.22 3.26 2k42A4 ARG 71 H -0.00 0.23 -0.38 -0.55 8.46 7.75 2k42A4 ARG 71 HA -0.00 0.16 0.82 -0.75 4.34 4.57 2k42A4 ARG 71 HB2 -0.00 0.01 -0.19 -0.04 1.90 1.68 2k42A4 ARG 71 HB3 -0.00 -0.16 -0.06 -0.04 1.80 1.54 2k42A4 ARG 71 HG2 -0.00 0.06 -0.06 -0.04 1.67 1.62 2k42A4 ARG 71 HG3 -0.01 -0.06 -0.09 -0.04 1.67 1.47 2k42A4 ARG 71 HD2 -0.00 -0.13 -0.27 -0.04 3.22 2.77 2k42A4 ARG 71 HD3 -0.01 0.04 -0.14 -0.04 3.22 3.08 2k42A4 GLN 72 H 0.00 0.44 0.16 -0.55 8.47 8.52 2k42A4 GLN 72 HA 0.01 0.06 0.20 -0.75 4.36 3.88 2k42A4 GLN 72 HB2 0.00 0.01 -0.15 -0.04 2.15 1.98 2k42A4 GLN 72 HB3 0.00 0.27 0.36 -0.04 2.02 2.60 2k42A4 GLN 72 HG2 0.01 -0.03 0.06 -0.04 2.40 2.39 2k42A4 GLN 72 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 2k42A4 GLN 72 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2k42A4 GLN 72 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61