============================================================================= 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 -16.213 21.983 8.690 -99.200 -91.000 PHE 6 1.000 -2.913 12.646 -0.295 -99.200 -91.000 HIS 8 0.900 -8.402 8.857 -7.391 -99.200 -91.000 HIS 11 0.900 0.835 13.455 -8.722 -99.200 -91.000 TRP 14 1.040 3.628 4.097 -5.617 -99.200 -91.000 TRP6 14 1.020 3.234 4.421 -7.920 -99.200 -91.000 PHE 20 1.000 1.817 3.503 -1.488 -99.200 -91.000 PHE 33 1.000 -0.921 1.158 2.411 -99.200 -91.000 TYR 53 0.840 -0.996 5.196 -7.802 -99.200 -91.000 PHE 55 1.000 -6.073 -2.542 -2.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k42A11 GLY 1 HA2 0.05 -0.03 0.13 -0.51 4.01 3.65 2k42A11 GLY 1 HA3 0.04 -0.05 0.12 -0.51 4.01 3.61 2k42A11 HIS 2 H 0.12 0.04 0.09 -0.55 8.41 8.12 2k42A11 HIS 2 HA 0.01 0.21 0.78 -0.75 4.63 4.88 2k42A11 HIS 2 HB2 0.01 0.01 0.04 -0.04 3.26 3.28 2k42A11 HIS 2 HB3 0.01 -0.05 0.12 -0.04 3.20 3.24 2k42A11 HIS 2 HD2 0.01 -0.02 -0.05 -0.04 6.97 6.87 2k42A11 HIS 2 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70 2k42A11 MET 3 H 0.02 0.07 0.10 -0.55 8.47 8.11 2k42A11 MET 3 HA -0.12 0.19 0.79 -0.75 4.52 4.62 2k42A11 MET 3 HB2 -0.06 -0.06 0.01 -0.04 2.15 2.00 2k42A11 MET 3 HB3 -0.08 0.05 -0.07 -0.04 2.03 1.89 2k42A11 MET 3 HG2 -0.29 0.08 -0.01 -0.04 2.63 2.37 2k42A11 MET 3 HG3 -0.72 -0.05 -0.41 -0.04 2.56 1.34 2k42A11 MET 3 HE3 -0.10 0.01 -0.03 -0.04 2.10 1.94 2k42A11 SER 4 H -0.03 0.18 0.07 -0.55 8.46 8.14 2k42A11 SER 4 HA 0.02 0.14 0.83 -0.75 4.49 4.73 2k42A11 SER 4 HB2 0.03 0.01 -0.01 -0.04 3.95 3.94 2k42A11 SER 4 HB3 0.02 0.07 0.04 -0.04 3.93 4.01 2k42A11 GLY 5 H 0.04 0.30 0.20 -0.55 8.43 8.42 2k42A11 GLY 5 HA2 0.08 0.12 0.70 -0.51 4.01 4.40 2k42A11 GLY 5 HA3 0.05 0.03 0.23 -0.51 4.01 3.81 2k42A11 PHE 6 H 0.20 -0.02 0.16 -0.55 8.34 8.12 2k42A11 PHE 6 HA 0.05 0.29 0.98 -0.75 4.62 5.18 2k42A11 PHE 6 HB2 0.05 0.02 0.00 -0.04 3.15 3.18 2k42A11 PHE 6 HB3 0.06 -0.16 0.09 -0.04 3.06 3.01 2k42A11 PHE 6 HD2 0.09 0.01 -0.07 -0.04 7.28 7.28 2k42A11 PHE 6 HE2 0.13 -0.08 0.04 -0.04 7.38 7.44 2k42A11 PHE 6 HZ 0.14 -0.06 -0.17 -0.04 7.32 7.19 2k42A11 LYS 7 H 0.22 -0.12 0.12 -0.55 8.42 8.08 2k42A11 LYS 7 HA 0.12 -0.03 0.40 -0.75 4.32 4.05 2k42A11 LYS 7 HB2 0.03 -0.00 -0.15 -0.04 1.87 1.71 2k42A11 LYS 7 HB3 -0.02 0.34 0.20 -0.04 1.79 2.27 2k42A11 LYS 7 HG2 0.04 -0.01 -0.38 -0.04 1.46 1.06 2k42A11 LYS 7 HG3 0.05 -0.04 -0.00 -0.04 1.46 1.42 2k42A11 LYS 7 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.62 2k42A11 LYS 7 HD3 0.00 0.03 -0.08 -0.04 1.68 1.59 2k42A11 LYS 7 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2k42A11 LYS 7 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2k42A11 HIS 8 H 0.19 0.18 0.11 -0.55 8.41 8.35 2k42A11 HIS 8 HA 0.16 -0.01 0.50 -0.75 4.63 4.52 2k42A11 HIS 8 HB2 0.05 -0.12 0.25 -0.04 3.26 3.40 2k42A11 HIS 8 HB3 0.03 0.07 0.29 -0.04 3.20 3.55 2k42A11 HIS 8 HD2 0.07 -0.11 -0.04 -0.04 6.97 6.84 2k42A11 HIS 8 HE1 -0.04 0.05 0.05 -0.04 7.75 7.77 2k42A11 VAL 9 H 0.16 0.60 0.11 -0.55 8.24 8.57 2k42A11 VAL 9 HA -0.08 0.19 0.90 -0.75 4.13 4.39 2k42A11 VAL 9 HB 0.03 0.00 0.20 -0.04 2.12 2.31 2k42A11 VAL 9 HG13 0.03 0.01 -0.05 -0.04 0.97 0.93 2k42A11 VAL 9 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 2k42A11 SER 10 H -0.18 0.26 -0.11 -0.55 8.46 7.88 2k42A11 SER 10 HA 0.25 -0.08 0.13 -0.75 4.49 4.03 2k42A11 SER 10 HB2 -0.05 0.03 0.17 -0.04 3.95 4.06 2k42A11 SER 10 HB3 0.24 0.04 0.04 -0.04 3.93 4.21 2k42A11 HIS 11 H 0.35 -0.05 0.09 -0.55 8.41 8.25 2k42A11 HIS 11 HA 0.16 0.16 0.50 -0.75 4.63 4.69 2k42A11 HIS 11 HB2 0.14 0.08 0.16 -0.04 3.26 3.60 2k42A11 HIS 11 HB3 0.12 -0.09 0.08 -0.04 3.20 3.27 2k42A11 HIS 11 HD2 0.05 -0.04 0.17 -0.04 6.97 7.10 2k42A11 HIS 11 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.66 2k42A11 VAL 12 H 0.53 0.27 0.17 -0.55 8.24 8.66 2k42A11 VAL 12 HA 0.47 0.03 0.36 -0.75 4.13 4.23 2k42A11 VAL 12 HB 0.34 0.23 -0.19 -0.04 2.12 2.45 2k42A11 VAL 12 HG13 0.41 -0.00 -0.05 -0.04 0.97 1.29 2k42A11 VAL 12 HG23 0.50 -0.04 -0.18 -0.04 0.95 1.19 2k42A11 GLY 13 H 0.29 0.23 -0.85 -0.55 8.43 7.56 2k42A11 GLY 13 HA2 0.16 0.03 0.28 -0.51 4.01 3.96 2k42A11 GLY 13 HA3 0.22 0.17 0.92 -0.51 4.01 4.81 2k42A11 TRP 14 H 0.19 0.49 0.26 -0.55 7.97 8.36 2k42A11 TRP 14 HA -0.37 0.20 0.78 -0.75 4.62 4.48 2k42A11 TRP 14 HB2 -1.38 -0.06 -0.16 -0.04 3.23 1.59 2k42A11 TRP 14 HB3 -0.53 0.07 0.04 -0.04 3.23 2.77 2k42A11 TRP 14 HD1 -1.04 -0.09 -0.33 -0.04 7.22 5.72 2k42A11 TRP 14 HE1 -0.16 -0.06 -0.38 -0.04 10.20 9.57 2k42A11 TRP 14 HE3 -0.85 0.04 -0.13 -0.04 7.59 6.61 2k42A11 TRP 14 HZ2 -0.07 0.11 0.03 -0.04 7.44 7.47 2k42A11 TRP 14 HZ3 -0.47 0.00 -0.08 -0.04 7.13 6.54 2k42A11 TRP 14 HH2 -0.08 -0.02 -0.03 -0.04 7.19 7.02 2k42A11 ASP 15 H -0.71 0.85 0.19 -0.55 8.40 8.17 2k42A11 ASP 15 HA -0.75 0.24 0.94 -0.75 4.63 4.30 2k42A11 ASP 15 HB2 -0.30 0.05 -0.03 -0.04 2.71 2.38 2k42A11 ASP 15 HB3 -0.39 -0.08 0.04 -0.04 2.70 2.22 2k42A11 PRO 16 HA -1.04 0.09 0.27 -0.51 4.44 3.25 2k42A11 PRO 16 HB2 -0.26 -0.18 0.18 -0.04 2.28 1.97 2k42A11 PRO 16 HB3 -0.18 0.08 0.08 -0.04 2.02 1.96 2k42A11 PRO 16 HG2 -0.25 0.04 0.10 -0.04 2.03 1.88 2k42A11 PRO 16 HG3 -0.28 0.09 0.10 -0.04 2.03 1.90 2k42A11 PRO 16 HD2 -0.49 0.09 0.23 -0.04 3.68 3.47 2k42A11 PRO 16 HD3 -0.75 0.23 0.18 -0.04 3.65 3.28 2k42A11 GLN 17 H -0.25 0.10 0.01 -0.55 8.47 7.77 2k42A11 GLN 17 HA -0.02 0.29 0.97 -0.75 4.36 4.85 2k42A11 GLN 17 HB2 -0.07 0.01 0.05 -0.04 2.15 2.09 2k42A11 GLN 17 HB3 -0.02 -0.04 0.16 -0.04 2.02 2.08 2k42A11 GLN 17 HG2 0.02 0.08 -0.09 -0.04 2.40 2.37 2k42A11 GLN 17 HG3 -0.04 -0.04 -0.09 -0.04 2.39 2.19 2k42A11 GLN 17 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 2k42A11 GLN 17 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2k42A11 ASN 18 H -0.30 0.00 -0.32 -0.55 8.53 7.36 2k42A11 ASN 18 HA -0.08 0.19 0.71 -0.75 4.76 4.83 2k42A11 ASN 18 HB2 -0.22 -0.06 0.00 -0.04 2.88 2.56 2k42A11 ASN 18 HB3 -0.11 0.03 0.02 -0.04 2.79 2.69 2k42A11 ASN 18 HD21 -0.19 -0.09 -0.05 -0.04 7.03 6.66 2k42A11 ASN 18 HD22 -0.10 0.02 -0.05 -0.04 7.74 7.57 2k42A11 GLY 19 H -0.36 0.43 -0.11 -0.55 8.43 7.84 2k42A11 GLY 19 HA2 0.19 -0.01 0.24 -0.51 4.01 3.92 2k42A11 GLY 19 HA3 0.11 0.17 0.70 -0.51 4.01 4.48 2k42A11 PHE 20 H 0.48 0.56 0.25 -0.55 8.34 9.08 2k42A11 PHE 20 HA 0.19 0.14 0.68 -0.75 4.62 4.88 2k42A11 PHE 20 HB2 0.10 0.00 -0.02 -0.04 3.15 3.19 2k42A11 PHE 20 HB3 0.16 0.01 -0.14 -0.04 3.06 3.05 2k42A11 PHE 20 HD2 0.15 0.15 -0.02 -0.04 7.28 7.52 2k42A11 PHE 20 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 2k42A11 PHE 20 HZ -0.12 -0.03 -0.24 -0.04 7.32 6.89 2k42A11 ASP 21 H 0.19 0.48 0.18 -0.55 8.40 8.71 2k42A11 ASP 21 HA 0.08 0.11 0.60 -0.75 4.63 4.66 2k42A11 ASP 21 HB2 0.06 0.13 0.13 -0.04 2.71 2.99 2k42A11 ASP 21 HB3 0.11 0.01 0.20 -0.04 2.70 2.98 2k42A11 VAL 22 H 0.09 0.33 0.20 -0.55 8.24 8.31 2k42A11 VAL 22 HA 0.11 0.07 0.25 -0.75 4.13 3.80 2k42A11 VAL 22 HB 0.06 -0.02 0.11 -0.04 2.12 2.23 2k42A11 VAL 22 HG13 0.09 0.05 0.03 -0.04 0.97 1.10 2k42A11 VAL 22 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 2k42A11 ASN 23 H 0.06 -0.01 -0.60 -0.55 8.53 7.43 2k42A11 ASN 23 HA 0.04 0.18 0.64 -0.75 4.76 4.86 2k42A11 ASN 23 HB2 0.03 0.03 0.04 -0.04 2.88 2.94 2k42A11 ASN 23 HB3 0.04 -0.06 0.05 -0.04 2.79 2.78 2k42A11 ASN 23 HD21 0.04 -0.09 -0.04 -0.04 7.03 6.90 2k42A11 ASN 23 HD22 0.03 0.02 -0.11 -0.04 7.74 7.65 2k42A11 ASN 24 H 0.07 0.09 -0.14 -0.55 8.53 8.00 2k42A11 ASN 24 HA 0.05 0.27 0.86 -0.75 4.76 5.19 2k42A11 ASN 24 HB2 0.07 0.01 0.16 -0.04 2.88 3.08 2k42A11 ASN 24 HB3 0.06 -0.00 -0.01 -0.04 2.79 2.79 2k42A11 ASN 24 HD21 0.12 -0.01 0.06 -0.04 7.03 7.15 2k42A11 ASN 24 HD22 0.11 -0.00 0.03 -0.04 7.74 7.84 2k42A11 LEU 25 H 0.07 0.13 -0.63 -0.55 8.37 7.39 2k42A11 LEU 25 HA 0.09 0.01 0.43 -0.75 4.35 4.13 2k42A11 LEU 25 HB2 0.06 0.10 -0.05 -0.04 1.64 1.71 2k42A11 LEU 25 HB3 0.04 -0.04 -0.17 -0.04 1.64 1.43 2k42A11 LEU 25 HG 0.14 0.15 -0.16 -0.04 1.64 1.73 2k42A11 LEU 25 HD13 0.11 0.02 -0.10 -0.04 0.93 0.92 2k42A11 LEU 25 HD23 0.20 -0.03 -0.15 -0.04 0.89 0.87 2k42A11 ASP 26 H 0.00 0.11 0.18 -0.55 8.40 8.14 2k42A11 ASP 26 HA -0.01 0.23 0.59 -0.75 4.63 4.68 2k42A11 ASP 26 HB2 -0.07 0.14 0.15 -0.04 2.71 2.88 2k42A11 ASP 26 HB3 -0.10 -0.10 0.19 -0.04 2.70 2.65 2k42A11 PRO 27 HA -0.04 0.13 0.30 -0.51 4.44 4.32 2k42A11 PRO 27 HB2 -0.03 0.01 0.02 -0.04 2.28 2.23 2k42A11 PRO 27 HB3 -0.03 0.08 0.08 -0.04 2.02 2.11 2k42A11 PRO 27 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 2k42A11 PRO 27 HG3 -0.01 0.12 0.10 -0.04 2.03 2.20 2k42A11 PRO 27 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 2k42A11 PRO 27 HD3 -0.00 0.30 0.27 -0.04 3.65 4.17 2k42A11 ASP 28 H -0.08 0.08 -0.32 -0.55 8.40 7.53 2k42A11 ASP 28 HA -0.10 0.19 0.60 -0.75 4.63 4.57 2k42A11 ASP 28 HB2 -0.09 -0.07 0.07 -0.04 2.71 2.58 2k42A11 ASP 28 HB3 -0.11 0.06 -0.00 -0.04 2.70 2.61 2k42A11 LEU 29 H -0.19 0.03 -0.14 -0.55 8.37 7.53 2k42A11 LEU 29 HA -0.74 0.07 0.47 -0.75 4.35 3.39 2k42A11 LEU 29 HB2 -0.20 0.10 0.13 -0.04 1.64 1.64 2k42A11 LEU 29 HB3 -0.54 0.03 -0.03 -0.04 1.64 1.06 2k42A11 LEU 29 HG -0.18 -0.07 0.06 -0.04 1.64 1.41 2k42A11 LEU 29 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 2k42A11 LEU 29 HD23 -0.13 0.00 -0.02 -0.04 0.89 0.70 2k42A11 ARG 30 H -0.18 0.84 -0.17 -0.55 8.46 8.39 2k42A11 ARG 30 HA -0.05 -0.00 0.25 -0.75 4.34 3.78 2k42A11 ARG 30 HB2 -0.03 0.03 -0.19 -0.04 1.90 1.67 2k42A11 ARG 30 HB3 -0.07 0.07 -0.00 -0.04 1.80 1.76 2k42A11 ARG 30 HG2 -0.01 0.02 -0.10 -0.04 1.67 1.54 2k42A11 ARG 30 HG3 -0.02 0.01 -0.29 -0.04 1.67 1.33 2k42A11 ARG 30 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.13 2k42A11 ARG 30 HD3 0.02 0.04 -0.06 -0.04 3.22 3.19 2k42A11 SER 31 H -0.14 0.41 -0.35 -0.55 8.46 7.83 2k42A11 SER 31 HA -0.06 0.02 0.36 -0.75 4.49 4.06 2k42A11 SER 31 HB2 -0.07 0.17 0.20 -0.04 3.95 4.21 2k42A11 SER 31 HB3 -0.10 0.05 0.13 -0.04 3.93 3.97 2k42A11 LEU 32 H -0.25 0.52 -0.22 -0.55 8.37 7.87 2k42A11 LEU 32 HA -0.09 0.05 0.28 -0.75 4.35 3.84 2k42A11 LEU 32 HB2 -0.18 0.05 0.09 -0.04 1.64 1.56 2k42A11 LEU 32 HB3 -0.53 0.01 0.18 -0.04 1.64 1.26 2k42A11 LEU 32 HG 0.02 -0.03 -0.36 -0.04 1.64 1.23 2k42A11 LEU 32 HD13 0.01 0.00 -0.02 -0.04 0.93 0.87 2k42A11 LEU 32 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 2k42A11 PHE 33 H -0.46 0.71 -0.03 -0.55 8.34 8.01 2k42A11 PHE 33 HA -0.12 -0.02 0.31 -0.75 4.62 4.04 2k42A11 PHE 33 HB2 -0.11 0.07 0.04 -0.04 3.15 3.11 2k42A11 PHE 33 HB3 -0.13 -0.05 -0.03 -0.04 3.06 2.81 2k42A11 PHE 33 HD2 -0.19 -0.02 -0.13 -0.04 7.28 6.90 2k42A11 PHE 33 HE2 -0.30 -0.02 -0.08 -0.04 7.38 6.94 2k42A11 PHE 33 HZ -0.33 -0.04 -0.06 -0.04 7.32 6.84 2k42A11 SER 34 H 0.04 0.41 -0.23 -0.55 8.46 8.14 2k42A11 SER 34 HA 0.03 0.19 0.34 -0.75 4.49 4.30 2k42A11 SER 34 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 2k42A11 SER 34 HB3 -0.01 0.16 0.11 -0.04 3.93 4.15 2k42A11 ARG 35 H -0.01 0.39 -0.38 -0.55 8.46 7.91 2k42A11 ARG 35 HA -0.01 0.01 0.47 -0.75 4.34 4.06 2k42A11 ARG 35 HB2 -0.03 0.16 0.14 -0.04 1.90 2.13 2k42A11 ARG 35 HB3 -0.02 0.06 0.13 -0.04 1.80 1.92 2k42A11 ARG 35 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 2k42A11 ARG 35 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.62 2k42A11 ARG 35 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.10 2k42A11 ARG 35 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2k42A11 ALA 36 H 0.01 0.49 -0.16 -0.55 8.40 8.19 2k42A11 ALA 36 HA -0.02 0.08 0.51 -0.75 4.34 4.16 2k42A11 ALA 36 HB3 -0.03 -0.03 0.07 -0.04 1.41 1.39 2k42A11 GLY 37 H -0.00 0.31 -0.53 -0.55 8.43 7.67 2k42A11 GLY 37 HA2 -0.01 0.03 0.22 -0.51 4.01 3.74 2k42A11 GLY 37 HA3 -0.02 0.15 0.81 -0.51 4.01 4.43 2k42A11 ILE 38 H -0.01 0.28 -0.15 -0.55 8.25 7.82 2k42A11 ILE 38 HA -0.03 -0.06 0.42 -0.75 4.18 3.76 2k42A11 ILE 38 HB -0.01 -0.02 0.02 -0.04 1.89 1.84 2k42A11 ILE 38 HG12 -0.21 -0.03 -0.08 -0.04 1.49 1.13 2k42A11 ILE 38 HG13 -0.10 -0.01 -0.11 -0.04 1.21 0.95 2k42A11 ILE 38 HG23 -0.12 0.01 -0.26 -0.04 0.93 0.52 2k42A11 ILE 38 HD13 -0.09 0.02 -0.10 -0.04 0.88 0.67 2k42A11 SER 39 H -0.00 0.03 0.20 -0.55 8.46 8.14 2k42A11 SER 39 HA 0.02 0.31 0.73 -0.75 4.49 4.79 2k42A11 SER 39 HB2 0.01 -0.03 0.19 -0.04 3.95 4.08 2k42A11 SER 39 HB3 0.01 0.21 0.10 -0.04 3.93 4.21 2k42A11 GLU 40 H 0.03 0.22 0.13 -0.55 8.60 8.44 2k42A11 GLU 40 HA 0.05 0.14 0.38 -0.75 4.29 4.11 2k42A11 GLU 40 HB2 0.03 -0.03 0.10 -0.04 2.09 2.14 2k42A11 GLU 40 HB3 0.04 0.05 0.04 -0.04 1.99 2.08 2k42A11 GLU 40 HG2 0.05 0.05 0.04 -0.04 2.34 2.44 2k42A11 GLU 40 HG3 0.03 -0.02 0.10 -0.04 2.34 2.40 2k42A11 ALA 41 H 0.02 0.05 -0.16 -0.55 8.40 7.77 2k42A11 ALA 41 HA 0.02 0.18 0.42 -0.75 4.34 4.21 2k42A11 ALA 41 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2k42A11 GLN 42 H 0.01 0.03 -0.16 -0.55 8.47 7.81 2k42A11 GLN 42 HA 0.02 0.05 0.30 -0.75 4.36 3.97 2k42A11 GLN 42 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.25 2k42A11 GLN 42 HB3 -0.01 0.05 0.05 -0.04 2.02 2.06 2k42A11 GLN 42 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.34 2k42A11 GLN 42 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 2k42A11 GLN 42 HE21 -0.02 -0.07 -0.03 -0.04 6.97 6.80 2k42A11 GLN 42 HE22 -0.03 0.09 -0.08 -0.04 7.69 7.63 2k42A11 LEU 43 H 0.02 0.49 -0.50 -0.55 8.37 7.83 2k42A11 LEU 43 HA -0.01 -0.01 0.31 -0.75 4.35 3.88 2k42A11 LEU 43 HB2 -0.03 0.14 -0.07 -0.04 1.64 1.64 2k42A11 LEU 43 HB3 0.06 0.15 -0.00 -0.04 1.64 1.81 2k42A11 LEU 43 HG 0.18 -0.11 0.03 -0.04 1.64 1.69 2k42A11 LEU 43 HD13 -0.89 -0.01 -0.03 -0.04 0.93 -0.05 2k42A11 LEU 43 HD23 0.08 -0.00 -0.15 -0.04 0.89 0.78 2k42A11 THR 44 H 0.06 0.38 -0.59 -0.55 8.28 7.58 2k42A11 THR 44 HA 0.11 0.04 0.97 -0.75 4.39 4.75 2k42A11 THR 44 HB 0.03 0.06 0.26 -0.04 4.32 4.63 2k42A11 THR 44 HG23 0.08 -0.04 0.01 -0.04 1.22 1.22 2k42A11 ASP 45 H 0.07 0.28 -0.31 -0.55 8.40 7.89 2k42A11 ASP 45 HA 0.03 0.17 0.77 -0.75 4.63 4.84 2k42A11 ASP 45 HB2 0.04 0.22 0.21 -0.04 2.71 3.14 2k42A11 ASP 45 HB3 0.03 -0.22 0.02 -0.04 2.70 2.49 2k42A11 ALA 46 H 0.03 0.12 0.18 -0.55 8.40 8.18 2k42A11 ALA 46 HA 0.05 0.18 0.35 -0.75 4.34 4.17 2k42A11 ALA 46 HB3 0.03 -0.01 0.19 -0.04 1.41 1.57 2k42A11 GLU 47 H 0.05 0.08 0.05 -0.55 8.60 8.23 2k42A11 GLU 47 HA 0.08 0.14 0.36 -0.75 4.29 4.12 2k42A11 GLU 47 HB2 0.04 0.05 0.02 -0.04 2.09 2.16 2k42A11 GLU 47 HB3 0.04 0.03 0.08 -0.04 1.99 2.10 2k42A11 GLU 47 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 2k42A11 GLU 47 HG3 0.02 0.07 0.00 -0.04 2.34 2.39 2k42A11 THR 48 H 0.05 -0.00 -0.29 -0.55 8.28 7.49 2k42A11 THR 48 HA 0.02 0.07 0.37 -0.75 4.39 4.09 2k42A11 THR 48 HB 0.05 0.25 0.14 -0.04 4.32 4.72 2k42A11 THR 48 HG23 -0.03 -0.04 -0.13 -0.04 1.22 0.99 2k42A11 SER 49 H 0.15 0.58 -0.14 -0.55 8.46 8.50 2k42A11 SER 49 HA 0.25 -0.02 0.30 -0.75 4.49 4.26 2k42A11 SER 49 HB2 0.59 -0.14 0.04 -0.04 3.95 4.39 2k42A11 SER 49 HB3 0.31 0.20 0.01 -0.04 3.93 4.42 2k42A11 LYS 50 H 0.28 0.41 -0.24 -0.55 8.42 8.32 2k42A11 LYS 50 HA 0.10 0.02 0.37 -0.75 4.32 4.05 2k42A11 LYS 50 HB2 0.37 0.24 0.18 -0.04 1.87 2.62 2k42A11 LYS 50 HB3 0.16 0.04 0.11 -0.04 1.79 2.07 2k42A11 LYS 50 HG2 0.13 -0.03 -0.15 -0.04 1.46 1.37 2k42A11 LYS 50 HG3 0.33 -0.04 0.05 -0.04 1.46 1.75 2k42A11 LYS 50 HD2 0.22 0.02 -0.03 -0.04 1.69 1.85 2k42A11 LYS 50 HD3 0.13 -0.02 -0.03 -0.04 1.68 1.72 2k42A11 LYS 50 HE2 0.11 -0.00 -0.04 -0.04 2.99 3.01 2k42A11 LYS 50 HE3 0.19 -0.01 -0.02 -0.04 2.99 3.10 2k42A11 LEU 51 H 0.06 0.43 -0.35 -0.55 8.37 7.96 2k42A11 LEU 51 HA 0.01 0.04 0.53 -0.75 4.35 4.18 2k42A11 LEU 51 HB2 0.00 0.18 0.17 -0.04 1.64 1.95 2k42A11 LEU 51 HB3 0.00 -0.05 -0.00 -0.04 1.64 1.55 2k42A11 LEU 51 HG 0.04 0.15 0.07 -0.04 1.64 1.86 2k42A11 LEU 51 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2k42A11 LEU 51 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2k42A11 ILE 52 H 0.00 0.56 -0.03 -0.55 8.25 8.23 2k42A11 ILE 52 HA -0.03 0.02 0.48 -0.75 4.18 3.90 2k42A11 ILE 52 HB 0.10 0.13 0.16 -0.04 1.89 2.24 2k42A11 ILE 52 HG12 -0.31 -0.03 0.00 -0.04 1.49 1.11 2k42A11 ILE 52 HG13 -0.12 0.21 0.01 -0.04 1.21 1.27 2k42A11 ILE 52 HG23 -0.55 -0.02 -0.15 -0.04 0.93 0.16 2k42A11 ILE 52 HD13 -0.44 -0.02 -0.10 -0.04 0.88 0.27 2k42A11 TYR 53 H -0.07 0.77 -0.16 -0.55 8.29 8.28 2k42A11 TYR 53 HA -0.04 -0.04 0.36 -0.75 4.56 4.09 2k42A11 TYR 53 HB2 -1.61 -0.01 -0.01 -0.04 3.06 1.39 2k42A11 TYR 53 HB3 -1.24 0.17 0.09 -0.04 2.98 1.96 2k42A11 TYR 53 HD2 -0.51 0.01 -0.10 -0.04 7.15 6.51 2k42A11 TYR 53 HE2 0.00 -0.08 -0.16 -0.04 6.85 6.57 2k42A11 ASP 54 H -0.16 0.51 -0.18 -0.55 8.40 8.03 2k42A11 ASP 54 HA -0.33 0.00 0.43 -0.75 4.63 3.98 2k42A11 ASP 54 HB2 -0.07 -0.01 0.10 -0.04 2.71 2.69 2k42A11 ASP 54 HB3 -0.04 0.12 0.21 -0.04 2.70 2.94 2k42A11 PHE 55 H 0.08 0.62 -0.30 -0.55 8.34 8.19 2k42A11 PHE 55 HA -0.07 0.01 0.41 -0.75 4.62 4.22 2k42A11 PHE 55 HB2 -0.05 0.03 0.10 -0.04 3.15 3.19 2k42A11 PHE 55 HB3 -0.05 0.20 0.33 -0.04 3.06 3.49 2k42A11 PHE 55 HD2 0.00 0.02 -0.01 -0.04 7.28 7.25 2k42A11 PHE 55 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.29 2k42A11 PHE 55 HZ -0.00 0.02 -0.05 -0.04 7.32 7.24 2k42A11 ILE 56 H 0.11 0.78 -0.05 -0.55 8.25 8.54 2k42A11 ILE 56 HA -0.28 0.00 0.28 -0.75 4.18 3.43 2k42A11 ILE 56 HB -0.00 0.15 0.07 -0.04 1.89 2.06 2k42A11 ILE 56 HG12 0.29 -0.06 -0.01 -0.04 1.49 1.67 2k42A11 ILE 56 HG13 0.35 0.38 0.09 -0.04 1.21 1.98 2k42A11 ILE 56 HG23 -0.01 -0.06 -0.24 -0.04 0.93 0.58 2k42A11 ILE 56 HD13 0.37 -0.04 -0.09 -0.04 0.88 1.09 2k42A11 GLU 57 H -0.27 0.48 -0.48 -0.55 8.60 7.79 2k42A11 GLU 57 HA -0.34 -0.07 0.28 -0.75 4.29 3.40 2k42A11 GLU 57 HB2 -0.41 -0.00 0.04 -0.04 2.09 1.68 2k42A11 GLU 57 HB3 -0.27 0.18 0.06 -0.04 1.99 1.93 2k42A11 GLU 57 HG2 -0.07 0.04 -0.05 -0.04 2.34 2.21 2k42A11 GLU 57 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 2k42A11 ASP 58 H -0.25 0.44 -0.43 -0.55 8.40 7.61 2k42A11 ASP 58 HA -0.13 0.04 0.44 -0.75 4.63 4.22 2k42A11 ASP 58 HB2 -0.12 0.02 0.13 -0.04 2.71 2.69 2k42A11 ASP 58 HB3 -0.27 0.22 0.21 -0.04 2.70 2.81 2k42A11 GLN 59 H -0.32 0.30 -0.18 -0.55 8.47 7.73 2k42A11 GLN 59 HA -0.16 0.15 0.57 -0.75 4.36 4.16 2k42A11 GLN 59 HB2 -0.28 0.04 0.08 -0.04 2.15 1.95 2k42A11 GLN 59 HB3 -0.16 -0.07 0.05 -0.04 2.02 1.79 2k42A11 GLN 59 HG2 -0.21 -0.03 -0.01 -0.04 2.40 2.10 2k42A11 GLN 59 HG3 -0.19 0.04 -0.01 -0.04 2.39 2.19 2k42A11 GLN 59 HE21 -0.23 0.00 -0.05 -0.04 6.97 6.65 2k42A11 GLN 59 HE22 -0.64 0.00 -0.04 -0.04 7.69 6.97 2k42A11 GLY 60 H -0.22 0.24 -0.74 -0.55 8.43 7.16 2k42A11 GLY 60 HA2 -0.16 0.09 0.30 -0.51 4.01 3.73 2k42A11 GLY 60 HA3 -0.13 0.15 0.89 -0.51 4.01 4.41 2k42A11 GLY 61 H -0.24 0.30 -0.07 -0.55 8.43 7.87 2k42A11 GLY 61 HA2 -0.40 0.09 0.19 -0.51 4.01 3.37 2k42A11 GLY 61 HA3 -0.35 0.09 0.74 -0.51 4.01 3.98 2k42A11 LEU 62 H 0.02 0.17 0.08 -0.55 8.37 8.09 2k42A11 LEU 62 HA -0.03 0.14 0.29 -0.75 4.35 4.00 2k42A11 LEU 62 HB2 0.07 -0.05 0.09 -0.04 1.64 1.71 2k42A11 LEU 62 HB3 -0.07 0.04 -0.02 -0.04 1.64 1.56 2k42A11 LEU 62 HG 0.00 0.04 0.02 -0.04 1.64 1.66 2k42A11 LEU 62 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.01 2k42A11 LEU 62 HD23 -0.46 0.03 0.04 -0.04 0.89 0.46 2k42A11 GLU 63 H 0.03 0.05 -0.12 -0.55 8.60 8.02 2k42A11 GLU 63 HA 0.01 0.09 0.37 -0.75 4.29 4.00 2k42A11 GLU 63 HB2 0.02 -0.01 0.03 -0.04 2.09 2.08 2k42A11 GLU 63 HB3 0.01 0.14 -0.04 -0.04 1.99 2.05 2k42A11 GLU 63 HG2 0.05 0.10 0.05 -0.04 2.34 2.50 2k42A11 GLU 63 HG3 0.05 0.08 0.08 -0.04 2.34 2.51 2k42A11 ALA 64 H -0.05 0.08 -0.47 -0.55 8.40 7.40 2k42A11 ALA 64 HA -0.04 0.09 0.33 -0.75 4.34 3.96 2k42A11 ALA 64 HB3 -0.09 0.03 -0.02 -0.04 1.41 1.30 2k42A11 VAL 65 H -0.08 0.39 -0.15 -0.55 8.24 7.86 2k42A11 VAL 65 HA -0.08 0.06 0.34 -0.75 4.13 3.70 2k42A11 VAL 65 HB -0.06 0.02 0.13 -0.04 2.12 2.18 2k42A11 VAL 65 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 2k42A11 VAL 65 HG23 -0.15 0.04 0.05 -0.04 0.95 0.85 2k42A11 ARG 66 H -0.05 0.48 -0.24 -0.55 8.46 8.09 2k42A11 ARG 66 HA -0.07 0.03 0.34 -0.75 4.34 3.88 2k42A11 ARG 66 HB2 -0.04 0.17 0.08 -0.04 1.90 2.07 2k42A11 ARG 66 HB3 -0.05 -0.03 0.04 -0.04 1.80 1.72 2k42A11 ARG 66 HG2 -0.09 -0.14 -0.04 -0.04 1.67 1.36 2k42A11 ARG 66 HG3 -0.06 0.34 0.06 -0.04 1.67 1.97 2k42A11 ARG 66 HD2 -0.05 -0.10 -0.07 -0.04 3.22 2.96 2k42A11 ARG 66 HD3 -0.02 0.02 -0.05 -0.04 3.22 3.13 2k42A11 GLN 67 H -0.04 0.30 -0.52 -0.55 8.47 7.66 2k42A11 GLN 67 HA -0.03 0.10 0.45 -0.75 4.36 4.12 2k42A11 GLN 67 HB2 -0.03 0.14 0.13 -0.04 2.15 2.35 2k42A11 GLN 67 HB3 -0.02 -0.02 0.01 -0.04 2.02 1.94 2k42A11 GLN 67 HG2 -0.02 -0.04 -0.03 -0.04 2.40 2.27 2k42A11 GLN 67 HG3 -0.03 0.26 0.08 -0.04 2.39 2.67 2k42A11 GLN 67 HE21 -0.01 0.01 -0.07 -0.04 6.97 6.85 2k42A11 GLN 67 HE22 -0.01 -0.04 -0.08 -0.04 7.69 7.52 2k42A11 GLU 68 H -0.04 0.42 -0.06 -0.55 8.60 8.38 2k42A11 GLU 68 HA -0.03 -0.17 0.37 -0.75 4.29 3.71 2k42A11 GLU 68 HB2 -0.02 0.20 0.12 -0.04 2.09 2.35 2k42A11 GLU 68 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2k42A11 GLU 68 HG2 -0.06 0.26 0.03 -0.04 2.34 2.53 2k42A11 GLU 68 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.20 2k42A11 MET 69 H -0.03 0.22 -0.69 -0.55 8.47 7.43 2k42A11 MET 69 HA -0.01 0.02 0.27 -0.75 4.52 4.04 2k42A11 MET 69 HB2 -0.03 0.12 0.03 -0.04 2.15 2.23 2k42A11 MET 69 HB3 -0.03 -0.02 -0.03 -0.04 2.03 1.91 2k42A11 MET 69 HG2 -0.03 -0.03 0.01 -0.04 2.63 2.54 2k42A11 MET 69 HG3 -0.04 0.07 0.02 -0.04 2.56 2.56 2k42A11 MET 69 HE3 -0.10 -0.02 0.01 -0.04 2.10 1.95 2k42A11 ARG 70 H -0.02 0.51 -0.31 -0.55 8.46 8.08 2k42A11 ARG 70 HA -0.01 0.18 0.82 -0.75 4.34 4.57 2k42A11 ARG 70 HB2 -0.01 -0.03 0.18 -0.04 1.90 2.00 2k42A11 ARG 70 HB3 -0.02 -0.02 -0.08 -0.04 1.80 1.64 2k42A11 ARG 70 HG2 -0.02 0.13 -0.06 -0.04 1.67 1.68 2k42A11 ARG 70 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 2k42A11 ARG 70 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 2k42A11 ARG 70 HD3 -0.02 -0.07 -0.00 -0.04 3.22 3.08 2k42A11 ARG 71 H -0.02 0.38 -0.33 -0.55 8.46 7.95 2k42A11 ARG 71 HA -0.01 0.18 0.92 -0.75 4.34 4.67 2k42A11 ARG 71 HB2 -0.02 0.16 -0.34 -0.04 1.90 1.66 2k42A11 ARG 71 HB3 -0.02 -0.29 0.05 -0.04 1.80 1.50 2k42A11 ARG 71 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.53 2k42A11 ARG 71 HG3 -0.02 -0.02 -0.06 -0.04 1.67 1.53 2k42A11 ARG 71 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.07 2k42A11 ARG 71 HD3 -0.03 -0.05 -0.09 -0.04 3.22 3.01 2k42A11 GLN 72 H -0.02 0.07 0.09 -0.55 8.47 8.07 2k42A11 GLN 72 HA -0.02 0.01 0.20 -0.75 4.36 3.81 2k42A11 GLN 72 HB2 -0.01 0.06 -0.06 -0.04 2.15 2.09 2k42A11 GLN 72 HB3 -0.01 0.21 0.01 -0.04 2.02 2.19 2k42A11 GLN 72 HG2 -0.00 0.00 0.01 -0.04 2.40 2.36 2k42A11 GLN 72 HG3 -0.01 -0.00 0.06 -0.04 2.39 2.40 2k42A11 GLN 72 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 2k42A11 GLN 72 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.64