============================================================================= 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 -20.401 20.028 -11.818 -99.200 -91.000 PHE 6 1.000 -9.168 6.351 -10.318 -99.200 -91.000 HIS 8 0.900 -5.739 9.936 -9.514 -99.200 -91.000 HIS 11 0.900 1.494 12.992 -7.249 -99.200 -91.000 TRP 14 1.040 3.505 4.200 -5.512 -99.200 -91.000 TRP6 14 1.020 2.990 4.784 -7.739 -99.200 -91.000 PHE 20 1.000 1.897 3.034 -1.083 -99.200 -91.000 PHE 33 1.000 -0.724 1.162 2.681 -99.200 -91.000 TYR 53 0.840 -1.387 5.838 -6.872 -99.200 -91.000 PHE 55 1.000 -6.391 -2.572 -2.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k42A12 GLY 1 HA2 0.04 -0.13 0.22 -0.51 4.01 3.64 2k42A12 GLY 1 HA3 0.02 0.06 0.22 -0.51 4.01 3.80 2k42A12 HIS 2 H 0.12 0.03 0.14 -0.55 8.41 8.15 2k42A12 HIS 2 HA -0.00 0.18 0.62 -0.75 4.63 4.68 2k42A12 HIS 2 HB2 -0.00 0.01 0.11 -0.04 3.26 3.33 2k42A12 HIS 2 HB3 -0.00 -0.06 0.10 -0.04 3.20 3.19 2k42A12 HIS 2 HD2 0.00 0.02 0.05 -0.04 6.97 7.00 2k42A12 HIS 2 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 2k42A12 MET 3 H 0.04 -0.17 0.05 -0.55 8.47 7.85 2k42A12 MET 3 HA -0.11 0.25 0.84 -0.75 4.52 4.74 2k42A12 MET 3 HB2 -0.01 0.01 -0.05 -0.04 2.15 2.06 2k42A12 MET 3 HB3 0.00 -0.06 0.06 -0.04 2.03 1.98 2k42A12 MET 3 HG2 -0.04 0.01 -0.15 -0.04 2.63 2.41 2k42A12 MET 3 HG3 -0.05 0.03 0.04 -0.04 2.56 2.54 2k42A12 MET 3 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 2k42A12 SER 4 H -0.00 -0.18 0.10 -0.55 8.46 7.83 2k42A12 SER 4 HA -0.05 0.16 0.65 -0.75 4.49 4.50 2k42A12 SER 4 HB2 -0.03 0.06 0.04 -0.04 3.95 3.97 2k42A12 SER 4 HB3 -0.02 0.01 0.09 -0.04 3.93 3.96 2k42A12 GLY 5 H -0.08 0.25 0.23 -0.55 8.43 8.29 2k42A12 GLY 5 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 2k42A12 GLY 5 HA3 -0.02 0.18 0.39 -0.51 4.01 4.05 2k42A12 PHE 6 H 0.04 0.21 0.10 -0.55 8.34 8.14 2k42A12 PHE 6 HA -0.18 0.23 0.91 -0.75 4.62 4.82 2k42A12 PHE 6 HB2 -0.22 0.00 0.08 -0.04 3.15 2.98 2k42A12 PHE 6 HB3 -0.78 -0.04 0.12 -0.04 3.06 2.32 2k42A12 PHE 6 HD2 -0.25 -0.05 -0.19 -0.04 7.28 6.76 2k42A12 PHE 6 HE2 -0.10 -0.06 -0.06 -0.04 7.38 7.12 2k42A12 PHE 6 HZ -0.11 0.03 -0.23 -0.04 7.32 6.98 2k42A12 LYS 7 H -0.18 0.33 0.13 -0.55 8.42 8.15 2k42A12 LYS 7 HA -0.00 0.14 0.46 -0.75 4.32 4.17 2k42A12 LYS 7 HB2 -0.01 -0.09 0.14 -0.04 1.87 1.88 2k42A12 LYS 7 HB3 -0.05 0.11 0.09 -0.04 1.79 1.90 2k42A12 LYS 7 HG2 -0.16 0.21 0.29 -0.04 1.46 1.76 2k42A12 LYS 7 HG3 -0.06 -0.32 0.30 -0.04 1.46 1.34 2k42A12 LYS 7 HD2 -0.05 -0.15 0.04 -0.04 1.69 1.50 2k42A12 LYS 7 HD3 -0.07 0.08 0.06 -0.04 1.68 1.70 2k42A12 LYS 7 HE2 -0.15 0.26 0.10 -0.04 2.99 3.17 2k42A12 LYS 7 HE3 -0.09 -0.19 -0.13 -0.04 2.99 2.53 2k42A12 HIS 8 H 0.07 0.72 0.51 -0.55 8.41 9.17 2k42A12 HIS 8 HA 0.08 -0.03 0.47 -0.75 4.63 4.39 2k42A12 HIS 8 HB2 0.13 -0.15 0.12 -0.04 3.26 3.31 2k42A12 HIS 8 HB3 0.13 0.05 -0.09 -0.04 3.20 3.26 2k42A12 HIS 8 HD2 0.04 0.02 -0.21 -0.04 6.97 6.77 2k42A12 HIS 8 HE1 -0.36 0.02 -0.05 -0.04 7.75 7.31 2k42A12 VAL 9 H 0.09 -0.08 0.20 -0.55 8.24 7.90 2k42A12 VAL 9 HA -0.15 0.12 0.35 -0.75 4.13 3.69 2k42A12 VAL 9 HB 0.07 0.41 0.47 -0.04 2.12 3.03 2k42A12 VAL 9 HG13 0.03 -0.02 -0.23 -0.04 0.97 0.71 2k42A12 VAL 9 HG23 -0.03 0.01 0.06 -0.04 0.95 0.95 2k42A12 SER 10 H 0.03 0.08 0.17 -0.55 8.46 8.20 2k42A12 SER 10 HA 0.01 0.20 0.42 -0.75 4.49 4.37 2k42A12 SER 10 HB2 0.11 -0.07 0.16 -0.04 3.95 4.11 2k42A12 SER 10 HB3 0.09 0.07 0.12 -0.04 3.93 4.17 2k42A12 HIS 11 H -0.08 -0.05 -0.38 -0.55 8.41 7.35 2k42A12 HIS 11 HA 0.04 0.07 0.30 -0.75 4.63 4.29 2k42A12 HIS 11 HB2 0.01 0.25 0.34 -0.04 3.26 3.82 2k42A12 HIS 11 HB3 -0.04 0.10 0.24 -0.04 3.20 3.45 2k42A12 HIS 11 HD2 -0.04 -0.03 0.03 -0.04 6.97 6.89 2k42A12 HIS 11 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.70 2k42A12 VAL 12 H 0.17 -0.05 -1.11 -0.55 8.24 6.70 2k42A12 VAL 12 HA 0.21 0.03 0.21 -0.75 4.13 3.83 2k42A12 VAL 12 HB 0.36 -0.11 -0.22 -0.04 2.12 2.12 2k42A12 VAL 12 HG13 0.39 0.10 -0.15 -0.04 0.97 1.28 2k42A12 VAL 12 HG23 0.33 0.01 0.07 -0.04 0.95 1.31 2k42A12 GLY 13 H 0.15 0.12 -0.74 -0.55 8.43 7.42 2k42A12 GLY 13 HA2 0.08 0.02 0.25 -0.51 4.01 3.86 2k42A12 GLY 13 HA3 0.17 0.15 0.70 -0.51 4.01 4.53 2k42A12 TRP 14 H 0.09 0.52 -0.00 -0.55 7.97 8.03 2k42A12 TRP 14 HA -0.42 0.22 0.81 -0.75 4.62 4.47 2k42A12 TRP 14 HB2 -1.25 -0.03 -0.15 -0.04 3.23 1.76 2k42A12 TRP 14 HB3 -0.65 0.11 0.06 -0.04 3.23 2.71 2k42A12 TRP 14 HD1 -0.84 -0.05 -0.37 -0.04 7.22 5.92 2k42A12 TRP 14 HE1 -0.15 -0.04 -0.38 -0.04 10.20 9.59 2k42A12 TRP 14 HE3 -0.94 0.02 -0.10 -0.04 7.59 6.53 2k42A12 TRP 14 HZ2 -0.07 0.06 -0.01 -0.04 7.44 7.38 2k42A12 TRP 14 HZ3 -0.33 -0.01 -0.06 -0.04 7.13 6.69 2k42A12 TRP 14 HH2 -0.07 0.01 -0.02 -0.04 7.19 7.07 2k42A12 ASP 15 H -0.75 0.86 0.21 -0.55 8.40 8.17 2k42A12 ASP 15 HA -0.90 0.25 0.91 -0.75 4.63 4.14 2k42A12 ASP 15 HB2 -0.36 0.09 -0.01 -0.04 2.71 2.39 2k42A12 ASP 15 HB3 -0.40 -0.04 0.15 -0.04 2.70 2.37 2k42A12 PRO 16 HA -0.88 0.09 0.28 -0.51 4.44 3.43 2k42A12 PRO 16 HB2 -0.22 0.06 -0.05 -0.04 2.28 2.03 2k42A12 PRO 16 HB3 -0.27 0.05 0.10 -0.04 2.02 1.86 2k42A12 PRO 16 HG2 -0.34 -0.01 0.09 -0.04 2.03 1.72 2k42A12 PRO 16 HG3 -0.33 0.09 0.08 -0.04 2.03 1.83 2k42A12 PRO 16 HD2 -0.63 0.09 0.26 -0.04 3.68 3.37 2k42A12 PRO 16 HD3 -1.01 0.21 0.15 -0.04 3.65 2.96 2k42A12 GLN 17 H -0.39 -0.03 -0.32 -0.55 8.47 7.19 2k42A12 GLN 17 HA -0.10 0.21 0.93 -0.75 4.36 4.64 2k42A12 GLN 17 HB2 -0.16 -0.05 0.06 -0.04 2.15 1.97 2k42A12 GLN 17 HB3 -0.09 0.04 0.01 -0.04 2.02 1.93 2k42A12 GLN 17 HG2 -0.08 0.05 -0.03 -0.04 2.40 2.30 2k42A12 GLN 17 HG3 -0.14 -0.08 -0.16 -0.04 2.39 1.97 2k42A12 GLN 17 HE21 -0.05 0.01 -0.02 -0.04 6.97 6.86 2k42A12 GLN 17 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.59 2k42A12 ASN 18 H -0.28 -0.10 -0.04 -0.55 8.53 7.56 2k42A12 ASN 18 HA -0.09 0.12 0.41 -0.75 4.76 4.44 2k42A12 ASN 18 HB2 -0.21 -0.02 0.06 -0.04 2.88 2.67 2k42A12 ASN 18 HB3 -0.10 0.02 0.00 -0.04 2.79 2.67 2k42A12 ASN 18 HD21 -0.08 0.01 -0.01 -0.04 7.03 6.90 2k42A12 ASN 18 HD22 -0.09 0.00 -0.00 -0.04 7.74 7.61 2k42A12 GLY 19 H -0.36 0.34 -0.14 -0.55 8.43 7.73 2k42A12 GLY 19 HA2 0.05 0.00 0.20 -0.51 4.01 3.76 2k42A12 GLY 19 HA3 0.07 0.22 0.74 -0.51 4.01 4.54 2k42A12 PHE 20 H 0.40 0.74 0.24 -0.55 8.34 9.17 2k42A12 PHE 20 HA 0.19 0.14 0.69 -0.75 4.62 4.88 2k42A12 PHE 20 HB2 0.06 0.00 0.08 -0.04 3.15 3.26 2k42A12 PHE 20 HB3 0.15 0.00 -0.17 -0.04 3.06 3.00 2k42A12 PHE 20 HD2 0.16 0.11 -0.00 -0.04 7.28 7.51 2k42A12 PHE 20 HE2 0.07 0.04 0.02 -0.04 7.38 7.46 2k42A12 PHE 20 HZ -0.01 -0.04 -0.24 -0.04 7.32 6.99 2k42A12 ASP 21 H 0.12 0.80 0.28 -0.55 8.40 9.06 2k42A12 ASP 21 HA 0.06 0.06 0.48 -0.75 4.63 4.48 2k42A12 ASP 21 HB2 0.01 0.09 0.10 -0.04 2.71 2.86 2k42A12 ASP 21 HB3 0.07 0.01 0.21 -0.04 2.70 2.95 2k42A12 VAL 22 H 0.08 0.26 0.21 -0.55 8.24 8.25 2k42A12 VAL 22 HA 0.12 0.09 0.18 -0.75 4.13 3.77 2k42A12 VAL 22 HB 0.06 -0.02 0.09 -0.04 2.12 2.22 2k42A12 VAL 22 HG13 0.09 0.04 0.03 -0.04 0.97 1.08 2k42A12 VAL 22 HG23 0.05 0.01 -0.02 -0.04 0.95 0.94 2k42A12 ASN 23 H 0.06 -0.00 -0.47 -0.55 8.53 7.57 2k42A12 ASN 23 HA 0.04 0.18 0.67 -0.75 4.76 4.89 2k42A12 ASN 23 HB2 0.03 0.01 0.04 -0.04 2.88 2.91 2k42A12 ASN 23 HB3 0.03 -0.05 0.04 -0.04 2.79 2.77 2k42A12 ASN 23 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 2k42A12 ASN 23 HD22 0.02 -0.00 0.03 -0.04 7.74 7.74 2k42A12 ASN 24 H 0.07 0.09 -0.18 -0.55 8.53 7.96 2k42A12 ASN 24 HA 0.05 0.18 0.56 -0.75 4.76 4.80 2k42A12 ASN 24 HB2 0.07 0.02 0.09 -0.04 2.88 3.02 2k42A12 ASN 24 HB3 0.07 -0.02 0.15 -0.04 2.79 2.95 2k42A12 ASN 24 HD21 0.03 -0.07 -0.02 -0.04 7.03 6.93 2k42A12 ASN 24 HD22 0.02 0.03 -0.05 -0.04 7.74 7.69 2k42A12 LEU 25 H 0.09 0.08 -0.74 -0.55 8.37 7.26 2k42A12 LEU 25 HA 0.17 0.01 0.41 -0.75 4.35 4.19 2k42A12 LEU 25 HB2 0.09 0.12 -0.02 -0.04 1.64 1.79 2k42A12 LEU 25 HB3 0.11 -0.05 -0.15 -0.04 1.64 1.50 2k42A12 LEU 25 HG 0.17 0.14 -0.25 -0.04 1.64 1.67 2k42A12 LEU 25 HD13 0.15 0.01 -0.08 -0.04 0.93 0.96 2k42A12 LEU 25 HD23 0.35 -0.02 -0.16 -0.04 0.89 1.02 2k42A12 ASP 26 H 0.12 0.15 0.21 -0.55 8.40 8.33 2k42A12 ASP 26 HA 0.04 0.21 0.60 -0.75 4.63 4.73 2k42A12 ASP 26 HB2 0.07 0.13 0.17 -0.04 2.71 3.04 2k42A12 ASP 26 HB3 0.04 -0.12 0.20 -0.04 2.70 2.78 2k42A12 PRO 27 HA -0.01 0.12 0.31 -0.51 4.44 4.34 2k42A12 PRO 27 HB2 -0.01 0.02 0.01 -0.04 2.28 2.25 2k42A12 PRO 27 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2k42A12 PRO 27 HG2 0.01 0.05 0.09 -0.04 2.03 2.13 2k42A12 PRO 27 HG3 0.01 0.12 0.11 -0.04 2.03 2.22 2k42A12 PRO 27 HD2 0.01 0.05 0.23 -0.04 3.68 3.92 2k42A12 PRO 27 HD3 0.02 0.32 0.29 -0.04 3.65 4.24 2k42A12 ASP 28 H -0.03 0.08 -0.38 -0.55 8.40 7.53 2k42A12 ASP 28 HA -0.06 0.17 0.52 -0.75 4.63 4.50 2k42A12 ASP 28 HB2 -0.03 0.04 0.05 -0.04 2.71 2.74 2k42A12 ASP 28 HB3 -0.04 -0.06 0.05 -0.04 2.70 2.62 2k42A12 LEU 29 H -0.10 0.07 -0.12 -0.55 8.37 7.66 2k42A12 LEU 29 HA -0.51 0.08 0.50 -0.75 4.35 3.67 2k42A12 LEU 29 HB2 -0.10 0.11 0.16 -0.04 1.64 1.77 2k42A12 LEU 29 HB3 -0.51 0.02 -0.00 -0.04 1.64 1.11 2k42A12 LEU 29 HG -0.01 -0.08 0.08 -0.04 1.64 1.59 2k42A12 LEU 29 HD13 0.24 -0.02 0.08 -0.04 0.93 1.20 2k42A12 LEU 29 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 2k42A12 ARG 30 H -0.16 0.74 -0.13 -0.55 8.46 8.37 2k42A12 ARG 30 HA -0.06 0.00 0.30 -0.75 4.34 3.83 2k42A12 ARG 30 HB2 0.01 0.03 -0.13 -0.04 1.90 1.77 2k42A12 ARG 30 HB3 -0.04 0.06 -0.01 -0.04 1.80 1.77 2k42A12 ARG 30 HG2 0.03 -0.06 -0.01 -0.04 1.67 1.59 2k42A12 ARG 30 HG3 0.02 0.04 -0.07 -0.04 1.67 1.63 2k42A12 ARG 30 HD2 -0.01 0.05 -0.14 -0.04 3.22 3.07 2k42A12 ARG 30 HD3 -0.01 -0.02 -0.50 -0.04 3.22 2.64 2k42A12 SER 31 H -0.13 0.33 -0.51 -0.55 8.46 7.60 2k42A12 SER 31 HA -0.05 0.01 0.37 -0.75 4.49 4.06 2k42A12 SER 31 HB2 -0.06 0.15 0.22 -0.04 3.95 4.22 2k42A12 SER 31 HB3 -0.09 0.14 0.14 -0.04 3.93 4.08 2k42A12 LEU 32 H -0.26 0.38 -0.26 -0.55 8.37 7.69 2k42A12 LEU 32 HA -0.06 0.07 0.37 -0.75 4.35 3.98 2k42A12 LEU 32 HB2 -0.14 0.04 0.10 -0.04 1.64 1.60 2k42A12 LEU 32 HB3 -0.47 0.08 0.18 -0.04 1.64 1.39 2k42A12 LEU 32 HG 0.08 -0.02 -0.29 -0.04 1.64 1.37 2k42A12 LEU 32 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 2k42A12 LEU 32 HD23 0.17 -0.00 -0.05 -0.04 0.89 0.97 2k42A12 PHE 33 H -0.46 0.66 -0.02 -0.55 8.34 7.97 2k42A12 PHE 33 HA -0.11 -0.00 0.31 -0.75 4.62 4.07 2k42A12 PHE 33 HB2 -0.10 0.03 0.05 -0.04 3.15 3.09 2k42A12 PHE 33 HB3 -0.14 -0.00 -0.02 -0.04 3.06 2.86 2k42A12 PHE 33 HD2 -0.18 -0.03 -0.13 -0.04 7.28 6.90 2k42A12 PHE 33 HE2 -0.20 -0.02 -0.07 -0.04 7.38 7.05 2k42A12 PHE 33 HZ -0.13 -0.03 -0.05 -0.04 7.32 7.08 2k42A12 SER 34 H 0.04 0.60 -0.20 -0.55 8.46 8.35 2k42A12 SER 34 HA 0.03 0.08 0.32 -0.75 4.49 4.18 2k42A12 SER 34 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 2k42A12 SER 34 HB3 -0.00 0.15 0.08 -0.04 3.93 4.12 2k42A12 ARG 35 H -0.00 0.34 -0.45 -0.55 8.46 7.80 2k42A12 ARG 35 HA -0.00 0.02 0.49 -0.75 4.34 4.10 2k42A12 ARG 35 HB2 -0.02 0.10 0.16 -0.04 1.90 2.10 2k42A12 ARG 35 HB3 -0.01 0.09 0.19 -0.04 1.80 2.03 2k42A12 ARG 35 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.59 2k42A12 ARG 35 HG3 -0.01 -0.05 0.08 -0.04 1.67 1.65 2k42A12 ARG 35 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.15 2k42A12 ARG 35 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 2k42A12 ALA 36 H 0.02 0.42 -0.24 -0.55 8.40 8.06 2k42A12 ALA 36 HA -0.02 0.09 0.55 -0.75 4.34 4.20 2k42A12 ALA 36 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.45 2k42A12 GLY 37 H 0.00 0.28 -0.75 -0.55 8.43 7.42 2k42A12 GLY 37 HA2 -0.00 0.05 0.24 -0.51 4.01 3.78 2k42A12 GLY 37 HA3 -0.01 0.10 0.57 -0.51 4.01 4.16 2k42A12 ILE 38 H -0.00 0.27 -0.39 -0.55 8.25 7.58 2k42A12 ILE 38 HA -0.02 -0.04 0.47 -0.75 4.18 3.83 2k42A12 ILE 38 HB -0.03 -0.00 0.07 -0.04 1.89 1.88 2k42A12 ILE 38 HG12 -0.08 -0.02 -0.09 -0.04 1.49 1.26 2k42A12 ILE 38 HG13 -0.05 0.07 -0.17 -0.04 1.21 1.02 2k42A12 ILE 38 HG23 -0.11 0.01 -0.20 -0.04 0.93 0.58 2k42A12 ILE 38 HD13 -0.16 -0.01 -0.03 -0.04 0.88 0.63 2k42A12 SER 39 H -0.00 0.12 0.21 -0.55 8.46 8.24 2k42A12 SER 39 HA 0.02 0.21 0.44 -0.75 4.49 4.40 2k42A12 SER 39 HB2 0.01 -0.08 0.16 -0.04 3.95 4.00 2k42A12 SER 39 HB3 0.01 0.19 0.12 -0.04 3.93 4.21 2k42A12 GLU 40 H 0.03 0.21 0.14 -0.55 8.60 8.43 2k42A12 GLU 40 HA 0.05 0.14 0.39 -0.75 4.29 4.11 2k42A12 GLU 40 HB2 0.03 -0.05 0.14 -0.04 2.09 2.16 2k42A12 GLU 40 HB3 0.04 0.04 0.03 -0.04 1.99 2.06 2k42A12 GLU 40 HG2 0.04 0.06 0.05 -0.04 2.34 2.44 2k42A12 GLU 40 HG3 0.05 0.05 0.06 -0.04 2.34 2.46 2k42A12 ALA 41 H 0.02 0.09 -0.14 -0.55 8.40 7.82 2k42A12 ALA 41 HA 0.03 0.14 0.36 -0.75 4.34 4.11 2k42A12 ALA 41 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2k42A12 GLN 42 H 0.01 0.03 -0.37 -0.55 8.47 7.60 2k42A12 GLN 42 HA 0.01 0.04 0.33 -0.75 4.36 3.98 2k42A12 GLN 42 HB2 -0.00 -0.07 0.13 -0.04 2.15 2.17 2k42A12 GLN 42 HB3 -0.02 0.15 0.01 -0.04 2.02 2.13 2k42A12 GLN 42 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.30 2k42A12 GLN 42 HG3 -0.00 -0.02 0.06 -0.04 2.39 2.39 2k42A12 GLN 42 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.82 2k42A12 GLN 42 HE22 -0.03 0.10 -0.07 -0.04 7.69 7.64 2k42A12 LEU 43 H 0.01 0.44 -0.44 -0.55 8.37 7.84 2k42A12 LEU 43 HA 0.02 0.01 0.38 -0.75 4.35 4.01 2k42A12 LEU 43 HB2 0.07 0.22 0.06 -0.04 1.64 1.95 2k42A12 LEU 43 HB3 0.07 -0.12 0.08 -0.04 1.64 1.63 2k42A12 LEU 43 HG -0.07 0.22 -0.19 -0.04 1.64 1.56 2k42A12 LEU 43 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.80 2k42A12 LEU 43 HD23 -0.75 -0.02 -0.09 -0.04 0.89 -0.01 2k42A12 THR 44 H 0.06 0.36 -0.51 -0.55 8.28 7.65 2k42A12 THR 44 HA 0.10 0.10 0.95 -0.75 4.39 4.78 2k42A12 THR 44 HB 0.03 0.04 0.23 -0.04 4.32 4.57 2k42A12 THR 44 HG23 0.06 0.01 -0.00 -0.04 1.22 1.25 2k42A12 ASP 45 H 0.06 0.27 -0.36 -0.55 8.40 7.83 2k42A12 ASP 45 HA 0.04 0.11 0.77 -0.75 4.63 4.79 2k42A12 ASP 45 HB2 0.04 0.25 0.22 -0.04 2.71 3.18 2k42A12 ASP 45 HB3 0.04 -0.20 0.03 -0.04 2.70 2.53 2k42A12 ALA 46 H 0.04 0.17 0.15 -0.55 8.40 8.21 2k42A12 ALA 46 HA 0.07 0.19 0.16 -0.75 4.34 4.01 2k42A12 ALA 46 HB3 0.03 0.02 0.17 -0.04 1.41 1.59 2k42A12 GLU 47 H 0.06 0.08 -0.06 -0.55 8.60 8.14 2k42A12 GLU 47 HA 0.09 0.11 0.39 -0.75 4.29 4.13 2k42A12 GLU 47 HB2 0.04 0.05 -0.03 -0.04 2.09 2.12 2k42A12 GLU 47 HB3 0.05 0.04 0.07 -0.04 1.99 2.11 2k42A12 GLU 47 HG2 0.04 -0.16 0.03 -0.04 2.34 2.21 2k42A12 GLU 47 HG3 0.03 0.07 -0.01 -0.04 2.34 2.39 2k42A12 THR 48 H 0.06 0.03 -0.23 -0.55 8.28 7.59 2k42A12 THR 48 HA 0.02 0.04 0.33 -0.75 4.39 4.04 2k42A12 THR 48 HB 0.06 0.25 0.16 -0.04 4.32 4.75 2k42A12 THR 48 HG23 -0.03 -0.03 -0.10 -0.04 1.22 1.02 2k42A12 SER 49 H 0.17 0.76 -0.18 -0.55 8.46 8.66 2k42A12 SER 49 HA 0.42 0.00 0.40 -0.75 4.49 4.56 2k42A12 SER 49 HB2 0.60 -0.16 -0.01 -0.04 3.95 4.34 2k42A12 SER 49 HB3 0.37 0.45 0.18 -0.04 3.93 4.90 2k42A12 LYS 50 H 0.31 0.62 -0.09 -0.55 8.42 8.71 2k42A12 LYS 50 HA -0.34 -0.02 0.37 -0.75 4.32 3.56 2k42A12 LYS 50 HB2 0.47 0.14 0.17 -0.04 1.87 2.60 2k42A12 LYS 50 HB3 0.17 0.05 0.17 -0.04 1.79 2.14 2k42A12 LYS 50 HG2 0.07 -0.03 -0.14 -0.04 1.46 1.31 2k42A12 LYS 50 HG3 0.26 -0.06 0.06 -0.04 1.46 1.68 2k42A12 LYS 50 HD2 0.14 -0.01 -0.02 -0.04 1.69 1.76 2k42A12 LYS 50 HD3 0.14 -0.03 -0.02 -0.04 1.68 1.73 2k42A12 LYS 50 HE2 0.37 -0.07 0.04 -0.04 2.99 3.29 2k42A12 LYS 50 HE3 0.27 0.17 0.05 -0.04 2.99 3.44 2k42A12 LEU 51 H 0.05 0.62 -0.34 -0.55 8.37 8.16 2k42A12 LEU 51 HA 0.01 0.02 0.54 -0.75 4.35 4.16 2k42A12 LEU 51 HB2 0.03 0.18 0.09 -0.04 1.64 1.89 2k42A12 LEU 51 HB3 0.03 -0.04 0.05 -0.04 1.64 1.63 2k42A12 LEU 51 HG 0.04 -0.04 -0.04 -0.04 1.64 1.57 2k42A12 LEU 51 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 2k42A12 LEU 51 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 2k42A12 ILE 52 H 0.05 0.48 -0.17 -0.55 8.25 8.06 2k42A12 ILE 52 HA 0.08 0.10 0.84 -0.75 4.18 4.45 2k42A12 ILE 52 HB 0.22 0.10 0.17 -0.04 1.89 2.34 2k42A12 ILE 52 HG12 -0.24 -0.04 0.02 -0.04 1.49 1.19 2k42A12 ILE 52 HG13 -0.08 0.30 0.06 -0.04 1.21 1.44 2k42A12 ILE 52 HG23 -0.39 -0.03 -0.08 -0.04 0.93 0.40 2k42A12 ILE 52 HD13 -0.47 -0.03 -0.10 -0.04 0.88 0.24 2k42A12 TYR 53 H -0.08 0.72 -0.03 -0.55 8.29 8.35 2k42A12 TYR 53 HA -0.05 0.01 0.52 -0.75 4.56 4.28 2k42A12 TYR 53 HB2 -1.48 0.05 0.04 -0.04 3.06 1.63 2k42A12 TYR 53 HB3 -1.24 0.14 0.13 -0.04 2.98 1.97 2k42A12 TYR 53 HD2 -0.47 0.03 -0.08 -0.04 7.15 6.59 2k42A12 TYR 53 HE2 -0.02 -0.06 -0.11 -0.04 6.85 6.61 2k42A12 ASP 54 H -0.15 0.80 0.02 -0.55 8.40 8.52 2k42A12 ASP 54 HA -0.15 -0.00 0.41 -0.75 4.63 4.13 2k42A12 ASP 54 HB2 -0.04 0.00 0.11 -0.04 2.71 2.74 2k42A12 ASP 54 HB3 -0.01 -0.03 0.24 -0.04 2.70 2.86 2k42A12 PHE 55 H 0.12 0.12 -0.95 -0.55 8.34 7.09 2k42A12 PHE 55 HA -0.02 0.03 0.38 -0.75 4.62 4.26 2k42A12 PHE 55 HB2 -0.01 0.14 0.21 -0.04 3.15 3.45 2k42A12 PHE 55 HB3 0.00 0.15 0.29 -0.04 3.06 3.46 2k42A12 PHE 55 HD2 0.04 0.02 -0.00 -0.04 7.28 7.30 2k42A12 PHE 55 HE2 0.04 -0.02 -0.04 -0.04 7.38 7.33 2k42A12 PHE 55 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 2k42A12 ILE 56 H 0.16 0.76 0.01 -0.55 8.25 8.63 2k42A12 ILE 56 HA -0.25 -0.01 0.38 -0.75 4.18 3.55 2k42A12 ILE 56 HB 0.02 0.06 0.12 -0.04 1.89 2.05 2k42A12 ILE 56 HG12 0.29 -0.07 0.05 -0.04 1.49 1.73 2k42A12 ILE 56 HG13 0.41 0.31 0.14 -0.04 1.21 2.03 2k42A12 ILE 56 HG23 0.06 -0.06 -0.20 -0.04 0.93 0.70 2k42A12 ILE 56 HD13 0.48 -0.03 -0.03 -0.04 0.88 1.26 2k42A12 GLU 57 H -0.18 0.65 -0.30 -0.55 8.60 8.22 2k42A12 GLU 57 HA 0.19 -0.08 0.40 -0.75 4.29 4.05 2k42A12 GLU 57 HB2 -0.18 0.13 0.10 -0.04 2.09 2.11 2k42A12 GLU 57 HB3 0.06 -0.01 -0.07 -0.04 1.99 1.93 2k42A12 GLU 57 HG2 -0.13 -0.12 -0.06 -0.04 2.34 1.98 2k42A12 GLU 57 HG3 -0.90 0.19 -0.05 -0.04 2.34 1.54 2k42A12 ASP 58 H -0.06 0.66 -0.12 -0.55 8.40 8.33 2k42A12 ASP 58 HA 0.01 -0.02 0.40 -0.75 4.63 4.27 2k42A12 ASP 58 HB2 -0.01 0.05 0.16 -0.04 2.71 2.87 2k42A12 ASP 58 HB3 -0.11 0.11 0.21 -0.04 2.70 2.88 2k42A12 GLN 59 H -0.28 0.49 -0.38 -0.55 8.47 7.75 2k42A12 GLN 59 HA -0.20 0.05 0.43 -0.75 4.36 3.89 2k42A12 GLN 59 HB2 -0.29 0.10 0.12 -0.04 2.15 2.04 2k42A12 GLN 59 HB3 -0.22 -0.09 0.08 -0.04 2.02 1.74 2k42A12 GLN 59 HG2 -1.12 0.34 -0.04 -0.04 2.40 1.54 2k42A12 GLN 59 HG3 -0.73 -0.11 -0.03 -0.04 2.39 1.47 2k42A12 GLN 59 HE21 -0.41 0.09 -0.12 -0.04 6.97 6.49 2k42A12 GLN 59 HE22 -0.11 -0.03 -0.09 -0.04 7.69 7.42 2k42A12 GLY 60 H -0.16 0.45 -0.56 -0.55 8.43 7.61 2k42A12 GLY 60 HA2 -0.33 0.02 0.31 -0.51 4.01 3.50 2k42A12 GLY 60 HA3 -0.20 0.14 0.95 -0.51 4.01 4.39 2k42A12 GLY 61 H -0.13 0.45 0.21 -0.55 8.43 8.41 2k42A12 GLY 61 HA2 0.06 -0.00 0.26 -0.51 4.01 3.82 2k42A12 GLY 61 HA3 -0.10 0.17 0.98 -0.51 4.01 4.55 2k42A12 LEU 62 H 0.06 0.55 0.26 -0.55 8.37 8.70 2k42A12 LEU 62 HA 0.08 0.05 0.24 -0.75 4.35 3.97 2k42A12 LEU 62 HB2 0.07 0.03 0.16 -0.04 1.64 1.87 2k42A12 LEU 62 HB3 0.11 -0.00 0.05 -0.04 1.64 1.75 2k42A12 LEU 62 HG 0.17 0.23 0.29 -0.04 1.64 2.28 2k42A12 LEU 62 HD13 0.15 -0.06 0.08 -0.04 0.93 1.06 2k42A12 LEU 62 HD23 0.22 -0.01 -0.02 -0.04 0.89 1.04 2k42A12 GLU 63 H 0.00 0.16 -0.10 -0.55 8.60 8.12 2k42A12 GLU 63 HA 0.01 0.05 0.31 -0.75 4.29 3.90 2k42A12 GLU 63 HB2 -0.02 0.05 0.00 -0.04 2.09 2.08 2k42A12 GLU 63 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.96 2k42A12 GLU 63 HG2 0.00 0.01 0.00 -0.04 2.34 2.31 2k42A12 GLU 63 HG3 0.01 -0.06 0.03 -0.04 2.34 2.27 2k42A12 ALA 64 H -0.04 0.28 -0.65 -0.55 8.40 7.44 2k42A12 ALA 64 HA -0.05 0.06 0.13 -0.75 4.34 3.72 2k42A12 ALA 64 HB3 -0.10 0.06 -0.09 -0.04 1.41 1.24 2k42A12 VAL 65 H -0.04 0.32 -0.03 -0.55 8.24 7.94 2k42A12 VAL 65 HA -0.00 0.07 0.28 -0.75 4.13 3.73 2k42A12 VAL 65 HB 0.18 0.02 0.08 -0.04 2.12 2.36 2k42A12 VAL 65 HG13 -0.10 0.04 0.07 -0.04 0.97 0.93 2k42A12 VAL 65 HG23 0.10 0.01 -0.11 -0.04 0.95 0.91 2k42A12 ARG 66 H -0.00 0.21 -0.55 -0.55 8.46 7.57 2k42A12 ARG 66 HA -0.02 0.06 0.36 -0.75 4.34 3.99 2k42A12 ARG 66 HB2 -0.00 0.16 0.04 -0.04 1.90 2.06 2k42A12 ARG 66 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 2k42A12 ARG 66 HG2 -0.01 -0.07 -0.06 -0.04 1.67 1.50 2k42A12 ARG 66 HG3 0.02 0.27 0.08 -0.04 1.67 1.99 2k42A12 ARG 66 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 2k42A12 ARG 66 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 2k42A12 GLN 67 H -0.01 0.46 -0.23 -0.55 8.47 8.14 2k42A12 GLN 67 HA -0.01 0.12 0.68 -0.75 4.36 4.39 2k42A12 GLN 67 HB2 -0.02 0.15 0.10 -0.04 2.15 2.34 2k42A12 GLN 67 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.94 2k42A12 GLN 67 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.29 2k42A12 GLN 67 HG3 -0.01 0.09 -0.03 -0.04 2.39 2.39 2k42A12 GLN 67 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.87 2k42A12 GLN 67 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.57 2k42A12 GLU 68 H -0.01 0.36 -0.13 -0.55 8.60 8.28 2k42A12 GLU 68 HA -0.01 -0.02 0.47 -0.75 4.29 3.98 2k42A12 GLU 68 HB2 0.02 0.14 0.08 -0.04 2.09 2.29 2k42A12 GLU 68 HB3 0.02 -0.07 0.12 -0.04 1.99 2.01 2k42A12 GLU 68 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.25 2k42A12 GLU 68 HG3 -0.02 0.13 -0.13 -0.04 2.34 2.27 2k42A12 MET 69 H -0.00 0.23 -0.59 -0.55 8.47 7.56 2k42A12 MET 69 HA 0.00 0.07 0.47 -0.75 4.52 4.31 2k42A12 MET 69 HB2 -0.01 0.15 -0.01 -0.04 2.15 2.24 2k42A12 MET 69 HB3 -0.01 -0.02 0.00 -0.04 2.03 1.96 2k42A12 MET 69 HG2 -0.01 -0.02 0.02 -0.04 2.63 2.59 2k42A12 MET 69 HG3 -0.01 0.10 0.04 -0.04 2.56 2.65 2k42A12 MET 69 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.97 2k42A12 ARG 70 H -0.01 0.42 -0.53 -0.55 8.46 7.78 2k42A12 ARG 70 HA -0.01 0.18 0.75 -0.75 4.34 4.51 2k42A12 ARG 70 HB2 -0.01 0.05 0.05 -0.04 1.90 1.96 2k42A12 ARG 70 HB3 -0.01 -0.03 0.14 -0.04 1.80 1.86 2k42A12 ARG 70 HG2 -0.01 0.04 -0.16 -0.04 1.67 1.51 2k42A12 ARG 70 HG3 -0.01 -0.09 -0.32 -0.04 1.67 1.21 2k42A12 ARG 70 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.10 2k42A12 ARG 70 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 2k42A12 ARG 71 H -0.00 0.14 -0.34 -0.55 8.46 7.71 2k42A12 ARG 71 HA -0.01 0.16 0.75 -0.75 4.34 4.48 2k42A12 ARG 71 HB2 -0.01 0.09 -0.15 -0.04 1.90 1.79 2k42A12 ARG 71 HB3 -0.01 -0.17 0.26 -0.04 1.80 1.85 2k42A12 ARG 71 HG2 -0.01 0.01 -0.21 -0.04 1.67 1.43 2k42A12 ARG 71 HG3 -0.02 0.02 -0.04 -0.04 1.67 1.59 2k42A12 ARG 71 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 2k42A12 ARG 71 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 2k42A12 GLN 72 H -0.00 0.12 0.08 -0.55 8.47 8.13 2k42A12 GLN 72 HA -0.00 0.25 0.67 -0.75 4.36 4.53 2k42A12 GLN 72 HB2 -0.00 -0.02 0.03 -0.04 2.15 2.12 2k42A12 GLN 72 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 2k42A12 GLN 72 HG2 -0.01 -0.01 -0.35 -0.04 2.40 1.99 2k42A12 GLN 72 HG3 -0.01 -0.02 -0.05 -0.04 2.39 2.27 2k42A12 GLN 72 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 2k42A12 GLN 72 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64