============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 20 1.040 9.915 -1.533 5.936 -99.200 -91.000 TRP6 20 1.020 9.115 0.474 4.886 -99.200 -91.000 HIS 33 0.900 -1.573 -5.262 22.753 -99.200 -91.000 HIS 34 0.900 4.324 -11.029 17.038 -99.200 -91.000 TYR 48 0.840 -7.970 -7.445 17.200 -99.200 -91.000 PHE 67 1.000 -0.632 -4.895 -2.010 -99.200 -91.000 HIS 72 0.900 -9.740 -18.432 5.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1rA16 MET 1 HA 0.02 -0.12 0.22 -0.75 4.52 3.89 2k1rA16 MET 1 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 2k1rA16 MET 1 HB3 0.02 0.02 -0.01 -0.04 2.03 2.02 2k1rA16 MET 1 HG2 0.11 0.21 0.03 -0.04 2.63 2.94 2k1rA16 MET 1 HG3 0.07 -0.10 0.09 -0.04 2.56 2.57 2k1rA16 MET 1 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 2k1rA16 GLY 2 H 0.03 0.01 0.11 -0.55 8.43 8.03 2k1rA16 GLY 2 HA2 -0.00 0.20 0.77 -0.51 4.01 4.46 2k1rA16 GLY 2 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.81 2k1rA16 VAL 3 H -0.03 0.24 0.21 -0.55 8.24 8.11 2k1rA16 VAL 3 HA -0.05 0.19 0.57 -0.75 4.13 4.08 2k1rA16 VAL 3 HB -0.03 -0.03 -0.04 -0.04 2.12 1.98 2k1rA16 VAL 3 HG13 0.12 0.02 -0.13 -0.04 0.97 0.94 2k1rA16 VAL 3 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 2k1rA16 ASN 4 H -0.37 0.62 0.33 -0.55 8.53 8.57 2k1rA16 ASN 4 HA -0.21 0.14 0.71 -0.75 4.76 4.64 2k1rA16 ASN 4 HB2 -0.36 -0.01 -0.07 -0.04 2.88 2.41 2k1rA16 ASN 4 HB3 -1.21 -0.02 -0.02 -0.04 2.79 1.50 2k1rA16 ASN 4 HD21 -0.10 0.04 0.06 -0.04 7.03 6.99 2k1rA16 ASN 4 HD22 -0.05 -0.01 0.06 -0.04 7.74 7.71 2k1rA16 SER 5 H -0.12 0.22 0.16 -0.55 8.46 8.17 2k1rA16 SER 5 HA 0.02 0.29 0.99 -0.75 4.49 5.04 2k1rA16 SER 5 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 2k1rA16 SER 5 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 2k1rA16 VAL 6 H 0.12 0.64 0.39 -0.55 8.24 8.84 2k1rA16 VAL 6 HA 0.07 0.13 0.89 -0.75 4.13 4.47 2k1rA16 VAL 6 HB 0.24 0.00 -0.39 -0.04 2.12 1.93 2k1rA16 VAL 6 HG13 0.14 0.01 -0.17 -0.04 0.97 0.91 2k1rA16 VAL 6 HG23 0.08 0.01 0.01 -0.04 0.95 1.01 2k1rA16 THR 7 H 0.05 0.15 0.19 -0.55 8.28 8.12 2k1rA16 THR 7 HA 0.05 0.30 1.01 -0.75 4.39 5.00 2k1rA16 THR 7 HB 0.06 0.05 -0.10 -0.04 4.32 4.29 2k1rA16 THR 7 HG23 0.06 0.01 -0.24 -0.04 1.22 1.01 2k1rA16 ILE 8 H 0.03 0.91 0.34 -0.55 8.25 8.98 2k1rA16 ILE 8 HA 0.05 0.04 0.89 -0.75 4.18 4.41 2k1rA16 ILE 8 HB 0.01 0.04 0.02 -0.04 1.89 1.91 2k1rA16 ILE 8 HG12 0.02 -0.04 -0.18 -0.04 1.49 1.25 2k1rA16 ILE 8 HG13 0.02 -0.03 -0.42 -0.04 1.21 0.73 2k1rA16 ILE 8 HG23 0.00 0.00 -0.38 -0.04 0.93 0.52 2k1rA16 ILE 8 HD13 -0.03 0.00 -0.16 -0.04 0.88 0.66 2k1rA16 SER 9 H 0.02 0.71 0.30 -0.55 8.46 8.94 2k1rA16 SER 9 HA -0.04 0.10 0.69 -0.75 4.49 4.48 2k1rA16 SER 9 HB2 -0.18 0.04 0.09 -0.04 3.95 3.85 2k1rA16 SER 9 HB3 -0.08 -0.08 0.17 -0.04 3.93 3.89 2k1rA16 VAL 10 H -0.05 0.82 0.25 -0.55 8.24 8.72 2k1rA16 VAL 10 HA -0.02 0.13 0.95 -0.75 4.13 4.44 2k1rA16 VAL 10 HB -0.09 0.05 0.19 -0.04 2.12 2.23 2k1rA16 VAL 10 HG13 -0.09 -0.03 -0.06 -0.04 0.97 0.75 2k1rA16 VAL 10 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.81 2k1rA16 GLU 11 H -0.02 0.31 -0.01 -0.55 8.60 8.33 2k1rA16 GLU 11 HA -0.04 0.07 0.24 -0.75 4.29 3.81 2k1rA16 GLU 11 HB2 0.01 -0.02 -0.00 -0.04 2.09 2.05 2k1rA16 GLU 11 HB3 -0.00 0.03 -0.00 -0.04 1.99 1.97 2k1rA16 GLU 11 HG2 -0.02 -0.00 -0.08 -0.04 2.34 2.20 2k1rA16 GLU 11 HG3 -0.01 -0.01 -0.12 -0.04 2.34 2.16 2k1rA16 GLY 12 H 0.01 0.11 -0.22 -0.55 8.43 7.79 2k1rA16 GLY 12 HA2 0.04 0.17 0.60 -0.51 4.01 4.31 2k1rA16 GLY 12 HA3 0.19 -0.06 0.34 -0.51 4.01 3.98 2k1rA16 MET 13 H -0.18 0.52 -0.18 -0.55 8.47 8.08 2k1rA16 MET 13 HA -0.56 -0.10 0.54 -0.75 4.52 3.64 2k1rA16 MET 13 HB2 -0.30 -0.05 0.08 -0.04 2.15 1.84 2k1rA16 MET 13 HB3 -0.16 0.16 0.12 -0.04 2.03 2.11 2k1rA16 MET 13 HG2 -0.13 -0.02 -0.21 -0.04 2.63 2.23 2k1rA16 MET 13 HG3 -0.26 -0.13 0.01 -0.04 2.56 2.14 2k1rA16 MET 13 HE3 -0.07 0.03 -0.41 -0.04 2.10 1.61 2k1rA16 THR 14 H -0.18 -0.16 0.29 -0.55 8.28 7.68 2k1rA16 THR 14 HA -0.05 0.28 0.60 -0.75 4.39 4.47 2k1rA16 THR 14 HB -0.04 0.21 -0.34 -0.04 4.32 4.11 2k1rA16 THR 14 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 2k1rA16 CYS 15 H -0.06 -0.08 0.27 -0.55 8.50 8.08 2k1rA16 CYS 15 HA 0.01 0.24 0.72 -0.75 4.58 4.80 2k1rA16 CYS 15 HB2 0.03 0.18 0.05 -0.04 2.97 3.19 2k1rA16 CYS 15 HB3 0.04 -0.06 0.23 -0.04 2.97 3.14 2k1rA16 ASN 16 H 0.02 0.27 0.21 -0.55 8.53 8.48 2k1rA16 ASN 16 HA 0.03 0.11 0.38 -0.75 4.76 4.53 2k1rA16 ASN 16 HB2 0.01 0.06 0.14 -0.04 2.88 3.05 2k1rA16 ASN 16 HB3 0.02 0.04 0.12 -0.04 2.79 2.92 2k1rA16 ASN 16 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2k1rA16 ASN 16 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 2k1rA16 SER 17 H 0.06 -0.06 -0.33 -0.55 8.46 7.58 2k1rA16 SER 17 HA 0.17 0.18 0.78 -0.75 4.49 4.87 2k1rA16 SER 17 HB2 0.07 0.06 0.06 -0.04 3.95 4.10 2k1rA16 SER 17 HB3 -0.01 0.11 0.06 -0.04 3.93 4.05 2k1rA16 CYS 18 H 0.10 0.00 -0.00 -0.55 8.50 8.05 2k1rA16 CYS 18 HA 0.19 0.14 0.59 -0.75 4.58 4.74 2k1rA16 CYS 18 HB2 -0.01 0.04 0.25 -0.04 2.97 3.21 2k1rA16 CYS 18 HB3 -0.03 0.08 0.10 -0.04 2.97 3.08 2k1rA16 VAL 19 H 0.05 0.36 -0.11 -0.55 8.24 8.00 2k1rA16 VAL 19 HA 0.00 0.04 0.34 -0.75 4.13 3.76 2k1rA16 VAL 19 HB 0.02 0.04 0.01 -0.04 2.12 2.15 2k1rA16 VAL 19 HG13 -0.01 0.04 -0.01 -0.04 0.97 0.94 2k1rA16 VAL 19 HG23 0.07 0.00 -0.06 -0.04 0.95 0.92 2k1rA16 TRP 20 H 0.26 0.08 -0.50 -0.55 7.97 7.27 2k1rA16 TRP 20 HA -0.00 0.06 0.46 -0.75 4.62 4.38 2k1rA16 TRP 20 HB2 0.00 0.03 0.12 -0.04 3.23 3.33 2k1rA16 TRP 20 HB3 0.01 0.12 0.17 -0.04 3.23 3.48 2k1rA16 TRP 20 HD1 -0.00 -0.00 0.02 -0.04 7.22 7.20 2k1rA16 TRP 20 HE1 0.00 0.02 -0.02 -0.04 10.20 10.16 2k1rA16 TRP 20 HE3 0.02 0.05 -0.07 -0.04 7.59 7.55 2k1rA16 TRP 20 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.38 2k1rA16 TRP 20 HZ3 0.01 -0.00 -0.05 -0.04 7.13 7.05 2k1rA16 TRP 20 HH2 0.01 0.02 -0.04 -0.04 7.19 7.13 2k1rA16 THR 21 H 0.28 0.42 -0.17 -0.55 8.28 8.26 2k1rA16 THR 21 HA -0.41 0.03 0.36 -0.75 4.39 3.62 2k1rA16 THR 21 HB 0.13 0.08 0.21 -0.04 4.32 4.70 2k1rA16 THR 21 HG23 0.05 -0.00 -0.03 -0.04 1.22 1.20 2k1rA16 ILE 22 H -0.02 0.59 -0.10 -0.55 8.25 8.17 2k1rA16 ILE 22 HA -0.06 0.03 0.36 -0.75 4.18 3.76 2k1rA16 ILE 22 HB -0.05 0.11 0.09 -0.04 1.89 2.00 2k1rA16 ILE 22 HG12 -0.01 0.17 -0.05 -0.04 1.49 1.56 2k1rA16 ILE 22 HG13 -0.05 -0.07 -0.08 -0.04 1.21 0.97 2k1rA16 ILE 22 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.68 2k1rA16 ILE 22 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.75 2k1rA16 GLU 23 H -0.14 0.53 -0.15 -0.55 8.60 8.30 2k1rA16 GLU 23 HA -0.12 -0.04 0.27 -0.75 4.29 3.64 2k1rA16 GLU 23 HB2 -0.10 0.03 0.12 -0.04 2.09 2.10 2k1rA16 GLU 23 HB3 -0.25 0.12 0.13 -0.04 1.99 1.95 2k1rA16 GLU 23 HG2 -0.13 0.03 -0.09 -0.04 2.34 2.10 2k1rA16 GLU 23 HG3 -0.10 -0.04 0.04 -0.04 2.34 2.19 2k1rA16 GLN 24 H -0.46 0.47 -0.26 -0.55 8.47 7.67 2k1rA16 GLN 24 HA -0.25 0.07 0.56 -0.75 4.36 4.00 2k1rA16 GLN 24 HB2 -0.72 0.08 0.06 -0.04 2.15 1.53 2k1rA16 GLN 24 HB3 -0.37 -0.02 -0.02 -0.04 2.02 1.56 2k1rA16 GLN 24 HG2 -1.25 0.13 0.01 -0.04 2.40 1.25 2k1rA16 GLN 24 HG3 -1.01 -0.05 -0.03 -0.04 2.39 1.25 2k1rA16 GLN 24 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.82 2k1rA16 GLN 24 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.58 2k1rA16 GLN 25 H -0.21 0.55 -0.00 -0.55 8.47 8.26 2k1rA16 GLN 25 HA -0.10 0.08 0.61 -0.75 4.36 4.20 2k1rA16 GLN 25 HB2 -0.07 0.00 0.08 -0.04 2.15 2.12 2k1rA16 GLN 25 HB3 -0.06 -0.02 0.04 -0.04 2.02 1.94 2k1rA16 GLN 25 HG2 -0.10 0.12 0.01 -0.04 2.40 2.38 2k1rA16 GLN 25 HG3 -0.04 -0.02 -0.02 -0.04 2.39 2.27 2k1rA16 GLN 25 HE21 -0.22 0.01 -0.12 -0.04 6.97 6.60 2k1rA16 GLN 25 HE22 -0.11 -0.00 -0.14 -0.04 7.69 7.40 2k1rA16 ILE 26 H -0.10 0.69 -0.01 -0.55 8.25 8.29 2k1rA16 ILE 26 HA -0.06 0.05 0.59 -0.75 4.18 4.01 2k1rA16 ILE 26 HB -0.08 0.10 0.06 -0.04 1.89 1.93 2k1rA16 ILE 26 HG12 -0.06 0.07 0.02 -0.04 1.49 1.48 2k1rA16 ILE 26 HG13 -0.05 -0.07 -0.07 -0.04 1.21 0.97 2k1rA16 ILE 26 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2k1rA16 ILE 26 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.75 2k1rA16 GLY 27 H -0.10 0.39 -0.20 -0.55 8.43 7.98 2k1rA16 GLY 27 HA2 -0.04 0.03 0.25 -0.51 4.01 3.73 2k1rA16 GLY 27 HA3 -0.08 0.11 0.33 -0.51 4.01 3.86 2k1rA16 LYS 28 H -0.06 0.13 -1.18 -0.55 8.42 6.74 2k1rA16 LYS 28 HA -0.04 0.06 0.68 -0.75 4.32 4.27 2k1rA16 LYS 28 HB2 -0.06 0.15 0.10 -0.04 1.87 2.01 2k1rA16 LYS 28 HB3 -0.05 0.18 0.07 -0.04 1.79 1.95 2k1rA16 LYS 28 HG2 -0.03 -0.06 0.08 -0.04 1.46 1.41 2k1rA16 LYS 28 HG3 -0.03 -0.03 0.10 -0.04 1.46 1.45 2k1rA16 LYS 28 HD2 -0.03 0.02 0.03 -0.04 1.69 1.66 2k1rA16 LYS 28 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 2k1rA16 LYS 28 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.88 2k1rA16 LYS 28 HE3 -0.06 0.11 -0.02 -0.04 2.99 2.98 2k1rA16 VAL 29 H -0.04 0.67 -0.03 -0.55 8.24 8.30 2k1rA16 VAL 29 HA -0.02 0.08 0.92 -0.75 4.13 4.36 2k1rA16 VAL 29 HB -0.04 0.01 0.20 -0.04 2.12 2.24 2k1rA16 VAL 29 HG13 -0.03 -0.07 0.00 -0.04 0.97 0.83 2k1rA16 VAL 29 HG23 -0.04 0.03 0.02 -0.04 0.95 0.92 2k1rA16 ASN 30 H -0.01 0.27 0.01 -0.55 8.53 8.25 2k1rA16 ASN 30 HA 0.01 0.12 0.21 -0.75 4.76 4.35 2k1rA16 ASN 30 HB2 0.00 0.05 0.14 -0.04 2.88 3.03 2k1rA16 ASN 30 HB3 0.00 -0.05 0.08 -0.04 2.79 2.78 2k1rA16 ASN 30 HD21 0.01 0.01 0.04 -0.04 7.03 7.04 2k1rA16 ASN 30 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2k1rA16 GLY 31 H -0.02 0.09 -0.36 -0.55 8.43 7.60 2k1rA16 GLY 31 HA2 -0.06 0.04 0.33 -0.51 4.01 3.81 2k1rA16 GLY 31 HA3 -0.05 -0.07 0.14 -0.51 4.01 3.52 2k1rA16 VAL 32 H -0.02 0.63 -0.26 -0.55 8.24 8.04 2k1rA16 VAL 32 HA -0.00 -0.08 0.71 -0.75 4.13 4.00 2k1rA16 VAL 32 HB 0.02 -0.10 -0.09 -0.04 2.12 1.90 2k1rA16 VAL 32 HG13 -0.03 -0.00 -0.03 -0.04 0.97 0.86 2k1rA16 VAL 32 HG23 -0.00 0.03 -0.26 -0.04 0.95 0.68 2k1rA16 HIS 33 H 0.11 0.48 0.42 -0.55 8.41 8.88 2k1rA16 HIS 33 HA 0.04 0.19 0.75 -0.75 4.63 4.85 2k1rA16 HIS 33 HB2 0.05 -0.02 -0.11 -0.04 3.26 3.14 2k1rA16 HIS 33 HB3 0.04 -0.03 -0.03 -0.04 3.20 3.15 2k1rA16 HIS 33 HD2 0.03 0.21 -0.31 -0.04 6.97 6.86 2k1rA16 HIS 33 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 2k1rA16 HIS 34 H 0.18 0.38 0.27 -0.55 8.41 8.70 2k1rA16 HIS 34 HA 0.04 0.11 0.40 -0.75 4.63 4.43 2k1rA16 HIS 34 HB2 0.04 0.15 -0.04 -0.04 3.26 3.38 2k1rA16 HIS 34 HB3 0.05 -0.11 0.05 -0.04 3.20 3.14 2k1rA16 HIS 34 HD2 0.02 -0.10 -0.43 -0.04 6.97 6.42 2k1rA16 HIS 34 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.70 2k1rA16 ILE 35 H -0.37 0.23 0.13 -0.55 8.25 7.69 2k1rA16 ILE 35 HA 0.01 0.16 0.99 -0.75 4.18 4.58 2k1rA16 ILE 35 HB -0.05 0.01 -0.04 -0.04 1.89 1.77 2k1rA16 ILE 35 HG12 -0.03 0.07 -0.02 -0.04 1.49 1.46 2k1rA16 ILE 35 HG13 -0.06 -0.01 -0.14 -0.04 1.21 0.97 2k1rA16 ILE 35 HG23 -0.12 0.01 0.03 -0.04 0.93 0.81 2k1rA16 ILE 35 HD13 -0.06 -0.03 -0.32 -0.04 0.88 0.43 2k1rA16 LYS 36 H 0.03 0.71 0.39 -0.55 8.42 9.00 2k1rA16 LYS 36 HA 0.01 0.11 0.75 -0.75 4.32 4.43 2k1rA16 LYS 36 HB2 0.16 0.05 -0.17 -0.04 1.87 1.87 2k1rA16 LYS 36 HB3 0.08 0.02 0.05 -0.04 1.79 1.90 2k1rA16 LYS 36 HG2 0.04 -0.06 -0.22 -0.04 1.46 1.18 2k1rA16 LYS 36 HG3 0.06 0.01 -0.01 -0.04 1.46 1.49 2k1rA16 LYS 36 HD2 0.08 0.04 -0.09 -0.04 1.69 1.67 2k1rA16 LYS 36 HD3 0.05 -0.02 -0.11 -0.04 1.68 1.56 2k1rA16 LYS 36 HE2 0.03 -0.04 -0.10 -0.04 2.99 2.84 2k1rA16 LYS 36 HE3 0.04 0.01 -0.07 -0.04 2.99 2.94 2k1rA16 VAL 37 H 0.01 0.23 0.07 -0.55 8.24 8.00 2k1rA16 VAL 37 HA -0.01 0.15 0.88 -0.75 4.13 4.40 2k1rA16 VAL 37 HB -0.03 -0.04 -0.07 -0.04 2.12 1.93 2k1rA16 VAL 37 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.82 2k1rA16 VAL 37 HG23 -0.02 0.00 -0.00 -0.04 0.95 0.89 2k1rA16 SER 38 H -0.01 0.80 0.16 -0.55 8.46 8.86 2k1rA16 SER 38 HA -0.00 0.10 0.67 -0.75 4.49 4.50 2k1rA16 SER 38 HB2 -0.00 0.08 0.19 -0.04 3.95 4.18 2k1rA16 SER 38 HB3 0.00 -0.05 0.10 -0.04 3.93 3.94 2k1rA16 LEU 39 H -0.02 0.39 -0.09 -0.55 8.37 8.10 2k1rA16 LEU 39 HA -0.06 0.09 0.10 -0.75 4.35 3.73 2k1rA16 LEU 39 HB2 -0.05 -0.06 -0.25 -0.04 1.64 1.24 2k1rA16 LEU 39 HB3 -0.03 0.01 -0.09 -0.04 1.64 1.49 2k1rA16 LEU 39 HG -0.01 0.09 -0.22 -0.04 1.64 1.45 2k1rA16 LEU 39 HD13 -0.00 0.03 -0.38 -0.04 0.93 0.54 2k1rA16 LEU 39 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 2k1rA16 GLU 40 H -0.01 0.05 -0.29 -0.55 8.60 7.80 2k1rA16 GLU 40 HA -0.02 0.18 0.54 -0.75 4.29 4.24 2k1rA16 GLU 40 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.03 2k1rA16 GLU 40 HB3 -0.01 0.05 0.07 -0.04 1.99 2.07 2k1rA16 GLU 40 HG2 -0.01 0.06 0.02 -0.04 2.34 2.38 2k1rA16 GLU 40 HG3 -0.00 -0.09 -0.00 -0.04 2.34 2.21 2k1rA16 GLU 41 H -0.02 0.22 -0.36 -0.55 8.60 7.90 2k1rA16 GLU 41 HA -0.02 0.19 0.72 -0.75 4.29 4.42 2k1rA16 GLU 41 HB2 -0.01 0.00 0.08 -0.04 2.09 2.12 2k1rA16 GLU 41 HB3 -0.01 0.01 0.15 -0.04 1.99 2.11 2k1rA16 GLU 41 HG2 -0.00 0.08 -0.09 -0.04 2.34 2.29 2k1rA16 GLU 41 HG3 -0.00 -0.11 -0.09 -0.04 2.34 2.10 2k1rA16 LYS 42 H -0.04 0.18 -0.26 -0.55 8.42 7.75 2k1rA16 LYS 42 HA -0.06 0.11 0.27 -0.75 4.32 3.89 2k1rA16 LYS 42 HB2 -0.05 0.10 -0.18 -0.04 1.87 1.70 2k1rA16 LYS 42 HB3 -0.06 -0.20 -0.11 -0.04 1.79 1.39 2k1rA16 LYS 42 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.35 2k1rA16 LYS 42 HG3 -0.06 0.10 0.06 -0.04 1.46 1.51 2k1rA16 LYS 42 HD2 -0.04 0.21 0.01 -0.04 1.69 1.82 2k1rA16 LYS 42 HD3 -0.03 -0.09 -0.23 -0.04 1.68 1.28 2k1rA16 LYS 42 HE2 -0.04 0.09 0.01 -0.04 2.99 3.01 2k1rA16 LYS 42 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.90 2k1rA16 ASN 43 H -0.03 0.15 -0.71 -0.55 8.53 7.39 2k1rA16 ASN 43 HA -0.02 0.10 0.76 -0.75 4.76 4.85 2k1rA16 ASN 43 HB2 0.02 0.01 -0.13 -0.04 2.88 2.74 2k1rA16 ASN 43 HB3 -0.01 0.06 -0.04 -0.04 2.79 2.76 2k1rA16 ASN 43 HD21 -0.00 0.22 0.02 -0.04 7.03 7.23 2k1rA16 ASN 43 HD22 0.01 -0.05 -0.00 -0.04 7.74 7.65 2k1rA16 ALA 44 H -0.01 0.84 0.44 -0.55 8.40 9.13 2k1rA16 ALA 44 HA -0.00 0.09 0.92 -0.75 4.34 4.59 2k1rA16 ALA 44 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2k1rA16 THR 45 H 0.02 0.73 0.33 -0.55 8.28 8.82 2k1rA16 THR 45 HA 0.05 0.25 1.08 -0.75 4.39 5.01 2k1rA16 THR 45 HB 0.05 -0.06 -0.01 -0.04 4.32 4.27 2k1rA16 THR 45 HG23 0.05 0.02 -0.13 -0.04 1.22 1.12 2k1rA16 ILE 46 H 0.09 0.63 0.38 -0.55 8.25 8.80 2k1rA16 ILE 46 HA 0.11 0.24 0.92 -0.75 4.18 4.70 2k1rA16 ILE 46 HB 0.04 0.01 -0.29 -0.04 1.89 1.61 2k1rA16 ILE 46 HG12 0.12 0.05 -0.12 -0.04 1.49 1.51 2k1rA16 ILE 46 HG13 0.05 0.05 0.08 -0.04 1.21 1.35 2k1rA16 ILE 46 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 2k1rA16 ILE 46 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.68 2k1rA16 ILE 47 H 0.16 0.68 0.37 -0.55 8.25 8.91 2k1rA16 ILE 47 HA 0.07 0.26 0.97 -0.75 4.18 4.73 2k1rA16 ILE 47 HB 0.14 -0.04 0.13 -0.04 1.89 2.09 2k1rA16 ILE 47 HG12 0.03 -0.00 -0.04 -0.04 1.49 1.44 2k1rA16 ILE 47 HG13 0.07 -0.03 -0.10 -0.04 1.21 1.11 2k1rA16 ILE 47 HG23 0.06 0.01 -0.12 -0.04 0.93 0.84 2k1rA16 ILE 47 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 2k1rA16 TYR 48 H -0.14 0.73 0.33 -0.55 8.29 8.65 2k1rA16 TYR 48 HA -0.18 0.12 0.96 -0.75 4.56 4.71 2k1rA16 TYR 48 HB2 -0.10 0.06 -0.14 -0.04 3.06 2.84 2k1rA16 TYR 48 HB3 -0.05 -0.03 -0.28 -0.04 2.98 2.58 2k1rA16 TYR 48 HD2 -0.03 0.09 -0.44 -0.04 7.15 6.73 2k1rA16 TYR 48 HE2 -0.01 0.03 -0.28 -0.04 6.85 6.55 2k1rA16 ASP 49 H -0.31 0.78 0.27 -0.55 8.40 8.58 2k1rA16 ASP 49 HA -0.12 0.20 0.61 -0.75 4.63 4.56 2k1rA16 ASP 49 HB2 -0.50 0.18 0.18 -0.04 2.71 2.53 2k1rA16 ASP 49 HB3 -0.13 -0.11 0.25 -0.04 2.70 2.66 2k1rA16 PRO 50 HA 0.10 0.14 0.26 -0.51 4.44 4.44 2k1rA16 PRO 50 HB2 -0.00 0.05 0.02 -0.04 2.28 2.30 2k1rA16 PRO 50 HB3 -0.07 0.01 0.02 -0.04 2.02 1.94 2k1rA16 PRO 50 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 2k1rA16 PRO 50 HG3 -0.06 0.04 -0.07 -0.04 2.03 1.90 2k1rA16 PRO 50 HD2 -0.03 0.13 0.07 -0.04 3.68 3.80 2k1rA16 PRO 50 HD3 -0.15 0.17 0.07 -0.04 3.65 3.69 2k1rA16 LYS 51 H 0.01 -0.02 -0.42 -0.55 8.42 7.43 2k1rA16 LYS 51 HA 0.02 0.16 0.73 -0.75 4.32 4.47 2k1rA16 LYS 51 HB2 0.02 -0.06 0.08 -0.04 1.87 1.87 2k1rA16 LYS 51 HB3 0.01 0.04 0.01 -0.04 1.79 1.82 2k1rA16 LYS 51 HG2 0.01 0.05 -0.02 -0.04 1.46 1.46 2k1rA16 LYS 51 HG3 0.01 -0.07 -0.00 -0.04 1.46 1.36 2k1rA16 LYS 51 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 2k1rA16 LYS 51 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2k1rA16 LYS 51 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2k1rA16 LYS 51 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 2k1rA16 LEU 52 H 0.01 0.01 -0.04 -0.55 8.37 7.80 2k1rA16 LEU 52 HA 0.00 0.13 0.34 -0.75 4.35 4.07 2k1rA16 LEU 52 HB2 -0.02 0.00 0.11 -0.04 1.64 1.70 2k1rA16 LEU 52 HB3 -0.01 -0.11 0.10 -0.04 1.64 1.58 2k1rA16 LEU 52 HG 0.00 0.03 -0.01 -0.04 1.64 1.63 2k1rA16 LEU 52 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 2k1rA16 LEU 52 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 2k1rA16 GLN 53 H 0.06 0.42 -0.19 -0.55 8.47 8.21 2k1rA16 GLN 53 HA -0.05 0.10 0.69 -0.75 4.36 4.35 2k1rA16 GLN 53 HB2 0.10 0.07 -0.18 -0.04 2.15 2.10 2k1rA16 GLN 53 HB3 -0.14 -0.06 -0.22 -0.04 2.02 1.56 2k1rA16 GLN 53 HG2 -0.04 0.07 -0.25 -0.04 2.40 2.14 2k1rA16 GLN 53 HG3 -0.03 -0.00 -0.35 -0.04 2.39 1.96 2k1rA16 GLN 53 HE21 -0.06 0.09 -0.06 -0.04 6.97 6.90 2k1rA16 GLN 53 HE22 -0.10 0.02 -0.14 -0.04 7.69 7.43 2k1rA16 THR 54 H -0.19 0.21 0.10 -0.55 8.28 7.85 2k1rA16 THR 54 HA -0.08 0.23 0.52 -0.75 4.39 4.31 2k1rA16 THR 54 HB -0.04 -0.07 0.07 -0.04 4.32 4.23 2k1rA16 THR 54 HG23 0.00 0.06 -0.16 -0.04 1.22 1.09 2k1rA16 PRO 55 HA -0.21 0.10 0.37 -0.51 4.44 4.18 2k1rA16 PRO 55 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 2k1rA16 PRO 55 HB3 -0.04 0.04 0.05 -0.04 2.02 2.03 2k1rA16 PRO 55 HG2 0.03 0.09 0.05 -0.04 2.03 2.17 2k1rA16 PRO 55 HG3 0.03 0.06 0.01 -0.04 2.03 2.09 2k1rA16 PRO 55 HD2 -0.02 0.12 0.19 -0.04 3.68 3.93 2k1rA16 PRO 55 HD3 -0.01 0.22 0.12 -0.04 3.65 3.94 2k1rA16 LYS 56 H -0.06 0.17 -0.21 -0.55 8.42 7.76 2k1rA16 LYS 56 HA -0.04 0.08 0.44 -0.75 4.32 4.05 2k1rA16 LYS 56 HB2 -0.03 0.04 0.08 -0.04 1.87 1.92 2k1rA16 LYS 56 HB3 -0.04 0.00 0.04 -0.04 1.79 1.76 2k1rA16 LYS 56 HG2 -0.03 0.02 -0.14 -0.04 1.46 1.28 2k1rA16 LYS 56 HG3 -0.02 -0.00 0.03 -0.04 1.46 1.43 2k1rA16 LYS 56 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 2k1rA16 LYS 56 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.62 2k1rA16 LYS 56 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2k1rA16 LYS 56 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2k1rA16 THR 57 H -0.08 0.10 -0.23 -0.55 8.28 7.52 2k1rA16 THR 57 HA -0.05 0.05 0.28 -0.75 4.39 3.92 2k1rA16 THR 57 HB -0.11 -0.02 0.14 -0.04 4.32 4.29 2k1rA16 THR 57 HG23 -0.06 0.04 -0.00 -0.04 1.22 1.15 2k1rA16 LEU 58 H -0.13 0.26 -0.39 -0.55 8.37 7.57 2k1rA16 LEU 58 HA -0.08 0.09 0.53 -0.75 4.35 4.14 2k1rA16 LEU 58 HB2 -0.10 0.12 0.08 -0.04 1.64 1.70 2k1rA16 LEU 58 HB3 -0.07 -0.03 -0.07 -0.04 1.64 1.43 2k1rA16 LEU 58 HG -0.31 0.07 -0.12 -0.04 1.64 1.23 2k1rA16 LEU 58 HD13 -0.18 -0.01 -0.15 -0.04 0.93 0.54 2k1rA16 LEU 58 HD23 -0.14 0.00 -0.14 -0.04 0.89 0.57 2k1rA16 GLN 59 H -0.05 0.51 -0.03 -0.55 8.47 8.35 2k1rA16 GLN 59 HA -0.01 -0.00 0.37 -0.75 4.36 3.96 2k1rA16 GLN 59 HB2 -0.02 0.10 0.18 -0.04 2.15 2.37 2k1rA16 GLN 59 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 2k1rA16 GLN 59 HG2 -0.01 -0.06 -0.08 -0.04 2.40 2.21 2k1rA16 GLN 59 HG3 -0.03 0.13 0.02 -0.04 2.39 2.47 2k1rA16 GLN 59 HE21 0.00 0.05 -0.05 -0.04 6.97 6.94 2k1rA16 GLN 59 HE22 0.00 0.00 0.00 -0.04 7.69 7.65 2k1rA16 GLU 60 H -0.03 0.67 -0.04 -0.55 8.60 8.65 2k1rA16 GLU 60 HA -0.01 0.03 0.37 -0.75 4.29 3.92 2k1rA16 GLU 60 HB2 -0.03 0.05 -0.00 -0.04 2.09 2.07 2k1rA16 GLU 60 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 2k1rA16 GLU 60 HG2 -0.02 0.10 0.00 -0.04 2.34 2.38 2k1rA16 GLU 60 HG3 -0.02 -0.04 -0.11 -0.04 2.34 2.13 2k1rA16 ALA 61 H -0.03 0.29 -0.51 -0.55 8.40 7.60 2k1rA16 ALA 61 HA -0.02 0.07 0.54 -0.75 4.34 4.18 2k1rA16 ALA 61 HB3 -0.03 0.06 0.04 -0.04 1.41 1.44 2k1rA16 ILE 62 H 0.00 0.38 -0.34 -0.55 8.25 7.74 2k1rA16 ILE 62 HA 0.08 0.00 0.47 -0.75 4.18 3.99 2k1rA16 ILE 62 HB 0.04 0.17 0.02 -0.04 1.89 2.07 2k1rA16 ILE 62 HG12 0.01 0.21 0.07 -0.04 1.49 1.73 2k1rA16 ILE 62 HG13 0.02 -0.10 -0.10 -0.04 1.21 0.99 2k1rA16 ILE 62 HG23 0.14 -0.01 -0.25 -0.04 0.93 0.77 2k1rA16 ILE 62 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.68 2k1rA16 ASP 63 H 0.01 0.23 -0.29 -0.55 8.40 7.80 2k1rA16 ASP 63 HA -0.01 0.11 0.47 -0.75 4.63 4.46 2k1rA16 ASP 63 HB2 -0.00 -0.06 0.08 -0.04 2.71 2.69 2k1rA16 ASP 63 HB3 -0.01 0.11 0.12 -0.04 2.70 2.88 2k1rA16 ASP 64 H -0.00 0.19 -0.59 -0.55 8.40 7.44 2k1rA16 ASP 64 HA -0.02 0.04 0.58 -0.75 4.63 4.48 2k1rA16 ASP 64 HB2 -0.01 0.18 0.08 -0.04 2.71 2.92 2k1rA16 ASP 64 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.60 2k1rA16 MET 65 H -0.01 0.22 -0.44 -0.55 8.47 7.69 2k1rA16 MET 65 HA -0.10 0.11 0.57 -0.75 4.52 4.35 2k1rA16 MET 65 HB2 0.08 0.16 0.12 -0.04 2.15 2.47 2k1rA16 MET 65 HB3 -0.32 -0.23 0.13 -0.04 2.03 1.57 2k1rA16 MET 65 HG2 0.05 -0.03 -0.03 -0.04 2.63 2.58 2k1rA16 MET 65 HG3 0.03 0.03 -0.22 -0.04 2.56 2.36 2k1rA16 MET 65 HE3 0.06 0.01 -0.05 -0.04 2.10 2.08 2k1rA16 GLY 66 H -0.74 0.06 0.02 -0.55 8.43 7.22 2k1rA16 GLY 66 HA2 -0.20 0.23 0.67 -0.51 4.01 4.20 2k1rA16 GLY 66 HA3 -0.34 -0.02 0.40 -0.51 4.01 3.54 2k1rA16 PHE 67 H -0.10 0.40 -0.11 -0.55 8.34 7.97 2k1rA16 PHE 67 HA -0.00 0.14 0.68 -0.75 4.62 4.68 2k1rA16 PHE 67 HB2 -0.01 0.06 -0.07 -0.04 3.15 3.09 2k1rA16 PHE 67 HB3 -0.00 -0.13 0.04 -0.04 3.06 2.92 2k1rA16 PHE 67 HD2 0.00 0.07 -0.01 -0.04 7.28 7.30 2k1rA16 PHE 67 HE2 0.01 0.02 0.00 -0.04 7.38 7.38 2k1rA16 PHE 67 HZ 0.02 -0.07 0.01 -0.04 7.32 7.25 2k1rA16 ASP 68 H 0.16 0.07 0.16 -0.55 8.40 8.24 2k1rA16 ASP 68 HA 0.05 0.22 0.77 -0.75 4.63 4.92 2k1rA16 ASP 68 HB2 0.04 -0.04 0.01 -0.04 2.71 2.69 2k1rA16 ASP 68 HB3 0.03 0.03 0.08 -0.04 2.70 2.79 2k1rA16 ALA 69 H 0.02 0.27 0.19 -0.55 8.40 8.34 2k1rA16 ALA 69 HA 0.01 0.17 1.05 -0.75 4.34 4.81 2k1rA16 ALA 69 HB3 0.01 0.01 -0.12 -0.04 1.41 1.27 2k1rA16 VAL 70 H 0.00 0.74 0.32 -0.55 8.24 8.75 2k1rA16 VAL 70 HA 0.02 0.10 0.84 -0.75 4.13 4.34 2k1rA16 VAL 70 HB -0.01 -0.04 0.09 -0.04 2.12 2.12 2k1rA16 VAL 70 HG13 0.05 0.05 -0.03 -0.04 0.97 1.00 2k1rA16 VAL 70 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 2k1rA16 ILE 71 H 0.04 0.16 0.17 -0.55 8.25 8.06 2k1rA16 ILE 71 HA 0.05 0.05 0.68 -0.75 4.18 4.21 2k1rA16 ILE 71 HB 0.03 0.02 0.17 -0.04 1.89 2.08 2k1rA16 ILE 71 HG12 0.01 0.02 -0.02 -0.04 1.49 1.47 2k1rA16 ILE 71 HG13 0.01 -0.02 0.02 -0.04 1.21 1.18 2k1rA16 ILE 71 HG23 0.03 0.00 -0.02 -0.04 0.93 0.90 2k1rA16 ILE 71 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 2k1rA16 HIS 72 H 0.10 0.62 0.41 -0.55 8.41 9.00 2k1rA16 HIS 72 HA 0.01 0.16 0.79 -0.75 4.63 4.84 2k1rA16 HIS 72 HB2 0.00 0.01 -0.25 -0.04 3.26 2.98 2k1rA16 HIS 72 HB3 0.01 -0.02 -0.04 -0.04 3.20 3.11 2k1rA16 HIS 72 HD2 0.00 0.07 -0.03 -0.04 6.97 6.97 2k1rA16 HIS 72 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 2k1rA16 ASN 73 H 0.01 0.10 0.05 -0.55 8.53 8.14 2k1rA16 ASN 73 HA 0.01 0.06 0.32 -0.75 4.76 4.40 2k1rA16 ASN 73 HB2 0.02 0.08 0.19 -0.04 2.88 3.13 2k1rA16 ASN 73 HB3 0.03 -0.05 0.21 -0.04 2.79 2.94 2k1rA16 ASN 73 HD21 0.00 0.04 0.08 -0.04 7.03 7.12 2k1rA16 ASN 73 HD22 0.00 0.02 0.04 -0.04 7.74 7.76