============================================================================= 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 9.460 -1.970 5.717 -99.200 -91.000 TRP6 20 1.020 8.807 0.129 4.750 -99.200 -91.000 HIS 33 0.900 -1.152 -5.439 22.855 -99.200 -91.000 HIS 34 0.900 3.293 -9.910 19.905 -99.200 -91.000 TYR 48 0.840 -8.373 -7.393 17.348 -99.200 -91.000 PHE 67 1.000 -0.569 -6.209 -2.297 -99.200 -91.000 HIS 72 0.900 -8.120 -18.568 8.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1rA3 MET 1 HA -0.06 -0.11 0.25 -0.75 4.52 3.85 2k1rA3 MET 1 HB2 -0.03 0.00 0.06 -0.04 2.15 2.15 2k1rA3 MET 1 HB3 -0.02 0.01 0.05 -0.04 2.03 2.03 2k1rA3 MET 1 HG2 -0.03 0.02 -0.20 -0.04 2.63 2.37 2k1rA3 MET 1 HG3 -0.04 -0.06 0.02 -0.04 2.56 2.44 2k1rA3 MET 1 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.01 2k1rA3 GLY 2 H -0.10 0.07 0.10 -0.55 8.43 7.95 2k1rA3 GLY 2 HA2 -0.09 -0.06 0.35 -0.51 4.01 3.70 2k1rA3 GLY 2 HA3 -0.08 0.21 0.76 -0.51 4.01 4.39 2k1rA3 VAL 3 H -0.17 0.19 0.06 -0.55 8.24 7.78 2k1rA3 VAL 3 HA -0.39 0.18 0.54 -0.75 4.13 3.71 2k1rA3 VAL 3 HB -0.16 -0.05 -0.13 -0.04 2.12 1.74 2k1rA3 VAL 3 HG13 -0.34 0.02 -0.12 -0.04 0.97 0.49 2k1rA3 VAL 3 HG23 -0.09 0.01 -0.07 -0.04 0.95 0.75 2k1rA3 ASN 4 H -0.44 0.52 0.17 -0.55 8.53 8.22 2k1rA3 ASN 4 HA -0.24 0.14 0.85 -0.75 4.76 4.75 2k1rA3 ASN 4 HB2 -1.48 0.04 0.11 -0.04 2.88 1.52 2k1rA3 ASN 4 HB3 -0.53 0.03 -0.01 -0.04 2.79 2.24 2k1rA3 ASN 4 HD21 -0.11 0.02 0.04 -0.04 7.03 6.94 2k1rA3 ASN 4 HD22 -0.09 -0.01 0.00 -0.04 7.74 7.60 2k1rA3 SER 5 H -0.11 0.17 0.12 -0.55 8.46 8.09 2k1rA3 SER 5 HA -0.01 0.19 0.84 -0.75 4.49 4.76 2k1rA3 SER 5 HB2 -0.04 -0.00 0.12 -0.04 3.95 3.98 2k1rA3 SER 5 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.85 2k1rA3 VAL 6 H 0.10 0.78 0.46 -0.55 8.24 9.03 2k1rA3 VAL 6 HA 0.04 0.16 0.78 -0.75 4.13 4.35 2k1rA3 VAL 6 HB 0.23 0.03 -0.09 -0.04 2.12 2.25 2k1rA3 VAL 6 HG13 0.15 -0.01 -0.04 -0.04 0.97 1.03 2k1rA3 VAL 6 HG23 0.04 0.01 0.04 -0.04 0.95 1.00 2k1rA3 THR 7 H 0.00 0.34 0.27 -0.55 8.28 8.34 2k1rA3 THR 7 HA 0.07 0.26 1.12 -0.75 4.39 5.08 2k1rA3 THR 7 HB -0.04 0.02 -0.01 -0.04 4.32 4.26 2k1rA3 THR 7 HG23 0.21 -0.02 -0.12 -0.04 1.22 1.24 2k1rA3 ILE 8 H 0.08 0.80 0.37 -0.55 8.25 8.95 2k1rA3 ILE 8 HA 0.09 0.17 0.92 -0.75 4.18 4.62 2k1rA3 ILE 8 HB 0.03 -0.03 0.06 -0.04 1.89 1.91 2k1rA3 ILE 8 HG12 0.03 0.04 -0.21 -0.04 1.49 1.31 2k1rA3 ILE 8 HG13 0.04 0.01 -0.37 -0.04 1.21 0.84 2k1rA3 ILE 8 HG23 0.02 -0.03 -0.43 -0.04 0.93 0.46 2k1rA3 ILE 8 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.67 2k1rA3 SER 9 H 0.05 0.62 0.22 -0.55 8.46 8.81 2k1rA3 SER 9 HA -0.03 0.19 0.78 -0.75 4.49 4.67 2k1rA3 SER 9 HB2 -0.03 -0.03 0.27 -0.04 3.95 4.12 2k1rA3 SER 9 HB3 -0.07 0.08 0.15 -0.04 3.93 4.06 2k1rA3 VAL 10 H 0.01 0.42 0.06 -0.55 8.24 8.19 2k1rA3 VAL 10 HA 0.04 0.12 0.87 -0.75 4.13 4.40 2k1rA3 VAL 10 HB -0.00 -0.03 -0.00 -0.04 2.12 2.04 2k1rA3 VAL 10 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 2k1rA3 VAL 10 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.84 2k1rA3 GLU 11 H 0.05 0.35 0.07 -0.55 8.60 8.52 2k1rA3 GLU 11 HA 0.03 0.17 0.27 -0.75 4.29 4.01 2k1rA3 GLU 11 HB2 0.04 -0.06 0.04 -0.04 2.09 2.07 2k1rA3 GLU 11 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 2k1rA3 GLU 11 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.33 2k1rA3 GLU 11 HG3 0.01 0.13 -0.00 -0.04 2.34 2.43 2k1rA3 GLY 12 H 0.15 0.19 -0.06 -0.55 8.43 8.17 2k1rA3 GLY 12 HA2 0.07 0.14 0.20 -0.51 4.01 3.91 2k1rA3 GLY 12 HA3 0.19 -0.08 0.31 -0.51 4.01 3.92 2k1rA3 MET 13 H 0.14 0.24 -0.48 -0.55 8.47 7.82 2k1rA3 MET 13 HA 0.24 -0.08 0.48 -0.75 4.52 4.41 2k1rA3 MET 13 HB2 0.05 0.16 0.03 -0.04 2.15 2.34 2k1rA3 MET 13 HB3 0.04 -0.15 -0.04 -0.04 2.03 1.84 2k1rA3 MET 13 HG2 -0.08 -0.10 -0.10 -0.04 2.63 2.31 2k1rA3 MET 13 HG3 -0.02 0.03 -0.14 -0.04 2.56 2.38 2k1rA3 MET 13 HE3 -0.01 0.07 -0.15 -0.04 2.10 1.98 2k1rA3 THR 14 H 0.12 -0.05 0.11 -0.55 8.28 7.91 2k1rA3 THR 14 HA 0.05 0.19 0.50 -0.75 4.39 4.38 2k1rA3 THR 14 HB 0.04 0.24 0.20 -0.04 4.32 4.76 2k1rA3 THR 14 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 2k1rA3 CYS 15 H 0.06 0.07 0.17 -0.55 8.50 8.24 2k1rA3 CYS 15 HA 0.07 0.26 0.39 -0.75 4.58 4.55 2k1rA3 CYS 15 HB2 0.06 0.03 0.11 -0.04 2.97 3.13 2k1rA3 CYS 15 HB3 0.09 -0.30 0.21 -0.04 2.97 2.92 2k1rA3 ASN 16 H 0.05 -0.13 0.25 -0.55 8.53 8.16 2k1rA3 ASN 16 HA 0.02 0.22 0.75 -0.75 4.76 5.00 2k1rA3 ASN 16 HB2 0.01 0.13 -0.08 -0.04 2.88 2.90 2k1rA3 ASN 16 HB3 0.01 -0.04 0.08 -0.04 2.79 2.80 2k1rA3 ASN 16 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.86 2k1rA3 ASN 16 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.67 2k1rA3 SER 17 H 0.05 -0.13 0.27 -0.55 8.46 8.10 2k1rA3 SER 17 HA 0.11 0.11 0.61 -0.75 4.49 4.56 2k1rA3 SER 17 HB2 -0.08 0.04 0.15 -0.04 3.95 4.02 2k1rA3 SER 17 HB3 -0.08 0.14 -0.16 -0.04 3.93 3.79 2k1rA3 CYS 18 H 0.09 -0.07 0.20 -0.55 8.50 8.16 2k1rA3 CYS 18 HA 0.04 0.19 0.56 -0.75 4.58 4.61 2k1rA3 CYS 18 HB2 0.00 -0.09 0.13 -0.04 2.97 2.97 2k1rA3 CYS 18 HB3 -0.18 0.16 0.07 -0.04 2.97 2.98 2k1rA3 VAL 19 H 0.02 0.01 -0.19 -0.55 8.24 7.52 2k1rA3 VAL 19 HA -0.03 0.06 0.23 -0.75 4.13 3.63 2k1rA3 VAL 19 HB 0.05 0.13 -0.07 -0.04 2.12 2.19 2k1rA3 VAL 19 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2k1rA3 VAL 19 HG23 0.08 -0.02 -0.19 -0.04 0.95 0.77 2k1rA3 TRP 20 H 0.26 0.04 -0.37 -0.55 7.97 7.36 2k1rA3 TRP 20 HA -0.02 0.05 0.35 -0.75 4.62 4.25 2k1rA3 TRP 20 HB2 -0.01 0.01 0.10 -0.04 3.23 3.29 2k1rA3 TRP 20 HB3 -0.01 0.09 0.16 -0.04 3.23 3.43 2k1rA3 TRP 20 HD1 -0.01 0.00 0.02 -0.04 7.22 7.20 2k1rA3 TRP 20 HE1 -0.00 0.03 -0.01 -0.04 10.20 10.17 2k1rA3 TRP 20 HE3 -0.01 0.06 -0.17 -0.04 7.59 7.43 2k1rA3 TRP 20 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.39 2k1rA3 TRP 20 HZ3 -0.00 0.00 -0.05 -0.04 7.13 7.04 2k1rA3 TRP 20 HH2 -0.00 0.02 -0.03 -0.04 7.19 7.14 2k1rA3 THR 21 H 0.24 0.40 -0.25 -0.55 8.28 8.12 2k1rA3 THR 21 HA -0.13 0.04 0.43 -0.75 4.39 3.97 2k1rA3 THR 21 HB -0.03 0.06 0.17 -0.04 4.32 4.48 2k1rA3 THR 21 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.17 2k1rA3 ILE 22 H -0.08 0.36 -0.13 -0.55 8.25 7.84 2k1rA3 ILE 22 HA -0.10 0.03 0.28 -0.75 4.18 3.63 2k1rA3 ILE 22 HB -0.08 0.11 0.05 -0.04 1.89 1.94 2k1rA3 ILE 22 HG12 -0.11 -0.03 -0.07 -0.04 1.49 1.23 2k1rA3 ILE 22 HG13 -0.12 0.02 -0.08 -0.04 1.21 0.99 2k1rA3 ILE 22 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 2k1rA3 ILE 22 HD13 -0.22 -0.03 -0.12 -0.04 0.88 0.47 2k1rA3 GLU 23 H -0.14 0.35 -0.25 -0.55 8.60 8.02 2k1rA3 GLU 23 HA -0.11 -0.03 0.29 -0.75 4.29 3.68 2k1rA3 GLU 23 HB2 -0.08 -0.02 0.06 -0.04 2.09 2.01 2k1rA3 GLU 23 HB3 -0.28 0.13 0.10 -0.04 1.99 1.91 2k1rA3 GLU 23 HG2 -0.14 0.04 -0.07 -0.04 2.34 2.13 2k1rA3 GLU 23 HG3 -0.07 -0.04 0.04 -0.04 2.34 2.23 2k1rA3 GLN 24 H -0.49 0.47 -0.20 -0.55 8.47 7.71 2k1rA3 GLN 24 HA -0.32 0.06 0.59 -0.75 4.36 3.93 2k1rA3 GLN 24 HB2 -0.65 0.10 0.17 -0.04 2.15 1.73 2k1rA3 GLN 24 HB3 -0.41 -0.02 -0.02 -0.04 2.02 1.54 2k1rA3 GLN 24 HG2 -1.58 0.05 0.02 -0.04 2.40 0.84 2k1rA3 GLN 24 HG3 -1.58 -0.04 -0.01 -0.04 2.39 0.72 2k1rA3 GLN 24 HE21 -0.22 0.00 -0.02 -0.04 6.97 6.69 2k1rA3 GLN 24 HE22 -0.12 0.01 -0.02 -0.04 7.69 7.52 2k1rA3 GLN 25 H -0.21 0.62 0.03 -0.55 8.47 8.36 2k1rA3 GLN 25 HA -0.10 0.05 0.34 -0.75 4.36 3.90 2k1rA3 GLN 25 HB2 -0.10 -0.01 0.12 -0.04 2.15 2.13 2k1rA3 GLN 25 HB3 -0.07 -0.02 -0.05 -0.04 2.02 1.85 2k1rA3 GLN 25 HG2 -0.06 0.00 0.00 -0.04 2.40 2.30 2k1rA3 GLN 25 HG3 -0.11 0.12 -0.01 -0.04 2.39 2.35 2k1rA3 GLN 25 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.88 2k1rA3 GLN 25 HE22 -0.01 0.29 0.04 -0.04 7.69 7.96 2k1rA3 ILE 26 H -0.10 0.68 -0.06 -0.55 8.25 8.22 2k1rA3 ILE 26 HA -0.04 0.04 0.48 -0.75 4.18 3.91 2k1rA3 ILE 26 HB -0.06 0.13 0.07 -0.04 1.89 1.99 2k1rA3 ILE 26 HG12 -0.06 0.05 0.03 -0.04 1.49 1.47 2k1rA3 ILE 26 HG13 -0.04 -0.07 -0.06 -0.04 1.21 1.00 2k1rA3 ILE 26 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.73 2k1rA3 ILE 26 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.78 2k1rA3 GLY 27 H -0.10 0.36 -0.24 -0.55 8.43 7.91 2k1rA3 GLY 27 HA2 -0.06 -0.02 0.35 -0.51 4.01 3.77 2k1rA3 GLY 27 HA3 -0.09 0.13 0.31 -0.51 4.01 3.84 2k1rA3 LYS 28 H -0.08 0.22 -0.81 -0.55 8.42 7.20 2k1rA3 LYS 28 HA -0.05 0.10 0.66 -0.75 4.32 4.27 2k1rA3 LYS 28 HB2 -0.08 0.05 0.03 -0.04 1.87 1.84 2k1rA3 LYS 28 HB3 -0.06 0.14 0.09 -0.04 1.79 1.93 2k1rA3 LYS 28 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.33 2k1rA3 LYS 28 HG3 -0.03 -0.00 0.04 -0.04 1.46 1.42 2k1rA3 LYS 28 HD2 -0.03 -0.05 0.03 -0.04 1.69 1.61 2k1rA3 LYS 28 HD3 -0.03 0.03 0.10 -0.04 1.68 1.74 2k1rA3 LYS 28 HE2 -0.05 0.06 -0.03 -0.04 2.99 2.92 2k1rA3 LYS 28 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.85 2k1rA3 VAL 29 H -0.04 0.44 -0.17 -0.55 8.24 7.92 2k1rA3 VAL 29 HA -0.02 0.08 0.38 -0.75 4.13 3.82 2k1rA3 VAL 29 HB -0.01 -0.09 0.17 -0.04 2.12 2.15 2k1rA3 VAL 29 HG13 -0.00 -0.04 -0.09 -0.04 0.97 0.79 2k1rA3 VAL 29 HG23 -0.03 0.02 0.07 -0.04 0.95 0.97 2k1rA3 ASN 30 H -0.02 0.10 -0.09 -0.55 8.53 7.97 2k1rA3 ASN 30 HA -0.02 0.10 0.22 -0.75 4.76 4.30 2k1rA3 ASN 30 HB2 -0.01 0.15 0.26 -0.04 2.88 3.24 2k1rA3 ASN 30 HB3 0.00 -0.01 0.18 -0.04 2.79 2.91 2k1rA3 ASN 30 HD21 -0.02 0.03 0.06 -0.04 7.03 7.06 2k1rA3 ASN 30 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.68 2k1rA3 GLY 31 H 0.02 0.10 -0.05 -0.55 8.43 7.95 2k1rA3 GLY 31 HA2 0.04 0.23 0.62 -0.51 4.01 4.40 2k1rA3 GLY 31 HA3 0.08 -0.05 0.27 -0.51 4.01 3.79 2k1rA3 VAL 32 H 0.03 -0.01 -0.03 -0.55 8.24 7.68 2k1rA3 VAL 32 HA 0.14 -0.03 0.59 -0.75 4.13 4.08 2k1rA3 VAL 32 HB -0.01 0.07 -0.08 -0.04 2.12 2.07 2k1rA3 VAL 32 HG13 0.04 0.02 -0.27 -0.04 0.97 0.71 2k1rA3 VAL 32 HG23 0.04 -0.03 -0.03 -0.04 0.95 0.89 2k1rA3 HIS 33 H 0.20 0.55 0.41 -0.55 8.41 9.03 2k1rA3 HIS 33 HA -0.16 0.17 0.78 -0.75 4.63 4.67 2k1rA3 HIS 33 HB2 0.03 -0.03 0.05 -0.04 3.26 3.27 2k1rA3 HIS 33 HB3 -0.04 -0.04 0.00 -0.04 3.20 3.08 2k1rA3 HIS 33 HD2 -0.01 -0.06 -0.02 -0.04 6.97 6.84 2k1rA3 HIS 33 HE1 -0.02 -0.08 0.05 -0.04 7.75 7.66 2k1rA3 HIS 34 H 0.13 0.34 0.28 -0.55 8.41 8.62 2k1rA3 HIS 34 HA 0.02 0.16 0.67 -0.75 4.63 4.73 2k1rA3 HIS 34 HB2 0.04 -0.10 0.00 -0.04 3.26 3.16 2k1rA3 HIS 34 HB3 0.02 0.03 -0.05 -0.04 3.20 3.16 2k1rA3 HIS 34 HD2 0.08 -0.09 -0.22 -0.04 6.97 6.69 2k1rA3 HIS 34 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 2k1rA3 ILE 35 H 0.07 0.27 0.15 -0.55 8.25 8.19 2k1rA3 ILE 35 HA 0.05 0.13 0.87 -0.75 4.18 4.48 2k1rA3 ILE 35 HB 0.01 0.01 -0.10 -0.04 1.89 1.76 2k1rA3 ILE 35 HG12 0.00 0.02 -0.08 -0.04 1.49 1.39 2k1rA3 ILE 35 HG13 -0.03 0.01 -0.18 -0.04 1.21 0.97 2k1rA3 ILE 35 HG23 -0.02 0.02 -0.00 -0.04 0.93 0.88 2k1rA3 ILE 35 HD13 -0.02 -0.04 -0.34 -0.04 0.88 0.44 2k1rA3 LYS 36 H 0.04 0.54 0.28 -0.55 8.42 8.72 2k1rA3 LYS 36 HA 0.02 0.10 0.58 -0.75 4.32 4.28 2k1rA3 LYS 36 HB2 0.03 0.06 -0.02 -0.04 1.87 1.90 2k1rA3 LYS 36 HB3 0.03 0.02 0.16 -0.04 1.79 1.96 2k1rA3 LYS 36 HG2 0.02 -0.07 -0.20 -0.04 1.46 1.17 2k1rA3 LYS 36 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 2k1rA3 LYS 36 HD2 0.01 0.04 -0.05 -0.04 1.69 1.66 2k1rA3 LYS 36 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 2k1rA3 LYS 36 HE2 0.02 -0.06 -0.10 -0.04 2.99 2.81 2k1rA3 LYS 36 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2k1rA3 VAL 37 H 0.01 0.26 0.11 -0.55 8.24 8.08 2k1rA3 VAL 37 HA 0.01 0.16 0.88 -0.75 4.13 4.42 2k1rA3 VAL 37 HB -0.03 -0.00 -0.00 -0.04 2.12 2.05 2k1rA3 VAL 37 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.79 2k1rA3 VAL 37 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 2k1rA3 SER 38 H 0.01 0.79 0.30 -0.55 8.46 9.01 2k1rA3 SER 38 HA 0.02 0.12 0.56 -0.75 4.49 4.43 2k1rA3 SER 38 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 2k1rA3 SER 38 HB3 0.02 -0.04 -0.00 -0.04 3.93 3.87 2k1rA3 LEU 39 H 0.02 0.26 0.21 -0.55 8.37 8.31 2k1rA3 LEU 39 HA 0.03 0.09 0.30 -0.75 4.35 4.02 2k1rA3 LEU 39 HB2 0.04 -0.22 0.10 -0.04 1.64 1.52 2k1rA3 LEU 39 HB3 0.03 -0.05 0.05 -0.04 1.64 1.63 2k1rA3 LEU 39 HG 0.02 -0.10 0.09 -0.04 1.64 1.61 2k1rA3 LEU 39 HD13 0.02 0.07 -0.13 -0.04 0.93 0.86 2k1rA3 LEU 39 HD23 0.03 0.04 0.00 -0.04 0.89 0.92 2k1rA3 GLU 40 H 0.02 0.02 -0.12 -0.55 8.60 7.98 2k1rA3 GLU 40 HA 0.02 0.20 0.67 -0.75 4.29 4.42 2k1rA3 GLU 40 HB2 0.02 -0.02 0.07 -0.04 2.09 2.11 2k1rA3 GLU 40 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 2k1rA3 GLU 40 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.30 2k1rA3 GLU 40 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 2k1rA3 GLU 41 H 0.02 0.02 -0.39 -0.55 8.60 7.71 2k1rA3 GLU 41 HA 0.01 0.24 0.70 -0.75 4.29 4.48 2k1rA3 GLU 41 HB2 0.01 -0.06 -0.04 -0.04 2.09 1.97 2k1rA3 GLU 41 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 2k1rA3 GLU 41 HG2 0.01 0.14 -0.27 -0.04 2.34 2.18 2k1rA3 GLU 41 HG3 0.01 -0.16 -0.23 -0.04 2.34 1.92 2k1rA3 LYS 42 H 0.02 0.14 -0.00 -0.55 8.42 8.02 2k1rA3 LYS 42 HA 0.02 0.06 0.38 -0.75 4.32 4.02 2k1rA3 LYS 42 HB2 0.00 0.01 -0.29 -0.04 1.87 1.55 2k1rA3 LYS 42 HB3 0.01 -0.07 0.18 -0.04 1.79 1.86 2k1rA3 LYS 42 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 2k1rA3 LYS 42 HG3 0.03 0.18 0.13 -0.04 1.46 1.76 2k1rA3 LYS 42 HD2 0.02 -0.01 -0.13 -0.04 1.69 1.53 2k1rA3 LYS 42 HD3 0.01 -0.06 -0.24 -0.04 1.68 1.36 2k1rA3 LYS 42 HE2 0.03 0.20 0.12 -0.04 2.99 3.30 2k1rA3 LYS 42 HE3 0.02 -0.04 0.05 -0.04 2.99 2.98 2k1rA3 ASN 43 H 0.01 0.17 -0.02 -0.55 8.53 8.14 2k1rA3 ASN 43 HA 0.01 -0.03 0.79 -0.75 4.76 4.77 2k1rA3 ASN 43 HB2 0.03 -0.05 0.03 -0.04 2.88 2.84 2k1rA3 ASN 43 HB3 -0.02 0.19 -0.19 -0.04 2.79 2.72 2k1rA3 ASN 43 HD21 0.00 0.55 -0.18 -0.04 7.03 7.36 2k1rA3 ASN 43 HD22 0.02 -0.07 -0.12 -0.04 7.74 7.52 2k1rA3 ALA 44 H 0.04 0.60 0.35 -0.55 8.40 8.84 2k1rA3 ALA 44 HA 0.02 0.12 0.98 -0.75 4.34 4.71 2k1rA3 ALA 44 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 2k1rA3 THR 45 H 0.03 0.57 0.27 -0.55 8.28 8.60 2k1rA3 THR 45 HA 0.05 0.21 1.00 -0.75 4.39 4.89 2k1rA3 THR 45 HB 0.03 -0.05 0.09 -0.04 4.32 4.35 2k1rA3 THR 45 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 2k1rA3 ILE 46 H 0.06 0.72 0.38 -0.55 8.25 8.86 2k1rA3 ILE 46 HA 0.08 0.22 0.99 -0.75 4.18 4.71 2k1rA3 ILE 46 HB 0.05 -0.07 -0.31 -0.04 1.89 1.52 2k1rA3 ILE 46 HG12 0.05 0.06 0.16 -0.04 1.49 1.72 2k1rA3 ILE 46 HG13 0.03 -0.05 -0.06 -0.04 1.21 1.09 2k1rA3 ILE 46 HG23 0.08 0.02 -0.05 -0.04 0.93 0.94 2k1rA3 ILE 46 HD13 0.11 -0.01 -0.20 -0.04 0.88 0.74 2k1rA3 ILE 47 H 0.13 0.77 0.36 -0.55 8.25 8.96 2k1rA3 ILE 47 HA 0.03 0.35 0.95 -0.75 4.18 4.76 2k1rA3 ILE 47 HB 0.23 -0.10 0.17 -0.04 1.89 2.14 2k1rA3 ILE 47 HG12 0.01 0.02 -0.17 -0.04 1.49 1.30 2k1rA3 ILE 47 HG13 0.07 -0.02 -0.19 -0.04 1.21 1.03 2k1rA3 ILE 47 HG23 -0.04 0.01 -0.24 -0.04 0.93 0.62 2k1rA3 ILE 47 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 2k1rA3 TYR 48 H -0.10 0.59 0.23 -0.55 8.29 8.46 2k1rA3 TYR 48 HA 0.06 0.05 0.74 -0.75 4.56 4.66 2k1rA3 TYR 48 HB2 0.01 0.04 -0.21 -0.04 3.06 2.87 2k1rA3 TYR 48 HB3 0.01 -0.03 -0.19 -0.04 2.98 2.73 2k1rA3 TYR 48 HD2 -0.00 0.11 -0.42 -0.04 7.15 6.80 2k1rA3 TYR 48 HE2 -0.01 0.04 -0.13 -0.04 6.85 6.71 2k1rA3 ASP 49 H 0.18 0.25 0.02 -0.55 8.40 8.30 2k1rA3 ASP 49 HA -0.13 0.20 0.68 -0.75 4.63 4.63 2k1rA3 ASP 49 HB2 0.20 0.25 0.21 -0.04 2.71 3.33 2k1rA3 ASP 49 HB3 0.12 -0.15 0.19 -0.04 2.70 2.81 2k1rA3 PRO 50 HA 0.31 0.22 0.19 -0.51 4.44 4.64 2k1rA3 PRO 50 HB2 0.05 0.06 0.01 -0.04 2.28 2.35 2k1rA3 PRO 50 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 2k1rA3 PRO 50 HG2 -0.02 0.04 0.03 -0.04 2.03 2.04 2k1rA3 PRO 50 HG3 -0.08 0.01 0.02 -0.04 2.03 1.95 2k1rA3 PRO 50 HD2 -0.07 0.10 0.14 -0.04 3.68 3.80 2k1rA3 PRO 50 HD3 -0.21 0.19 0.07 -0.04 3.65 3.66 2k1rA3 LYS 51 H 0.04 0.05 -0.25 -0.55 8.42 7.70 2k1rA3 LYS 51 HA 0.03 0.11 0.46 -0.75 4.32 4.17 2k1rA3 LYS 51 HB2 0.03 -0.03 0.05 -0.04 1.87 1.88 2k1rA3 LYS 51 HB3 0.02 0.05 0.02 -0.04 1.79 1.83 2k1rA3 LYS 51 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 2k1rA3 LYS 51 HG3 0.01 -0.07 0.02 -0.04 1.46 1.39 2k1rA3 LYS 51 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2k1rA3 LYS 51 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 2k1rA3 LYS 51 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2k1rA3 LYS 51 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 2k1rA3 LEU 52 H 0.06 0.02 -0.17 -0.55 8.37 7.73 2k1rA3 LEU 52 HA 0.03 0.10 0.30 -0.75 4.35 4.03 2k1rA3 LEU 52 HB2 0.07 -0.01 0.05 -0.04 1.64 1.71 2k1rA3 LEU 52 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 2k1rA3 LEU 52 HG 0.03 0.02 -0.08 -0.04 1.64 1.57 2k1rA3 LEU 52 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 2k1rA3 LEU 52 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 2k1rA3 GLN 53 H 0.09 0.32 -0.27 -0.55 8.47 8.06 2k1rA3 GLN 53 HA -0.01 0.07 0.60 -0.75 4.36 4.27 2k1rA3 GLN 53 HB2 -0.04 -0.09 0.01 -0.04 2.15 1.99 2k1rA3 GLN 53 HB3 0.01 0.16 -0.30 -0.04 2.02 1.85 2k1rA3 GLN 53 HG2 0.10 -0.05 -0.20 -0.04 2.40 2.22 2k1rA3 GLN 53 HG3 0.19 0.06 -0.27 -0.04 2.39 2.33 2k1rA3 GLN 53 HE21 0.01 0.05 -0.17 -0.04 6.97 6.81 2k1rA3 GLN 53 HE22 0.05 0.01 -0.11 -0.04 7.69 7.60 2k1rA3 THR 54 H -0.13 0.09 0.15 -0.55 8.28 7.83 2k1rA3 THR 54 HA -0.35 0.27 0.70 -0.75 4.39 4.27 2k1rA3 THR 54 HB -0.12 -0.05 0.12 -0.04 4.32 4.22 2k1rA3 THR 54 HG23 -0.02 0.06 -0.17 -0.04 1.22 1.05 2k1rA3 PRO 55 HA -0.27 0.10 0.47 -0.51 4.44 4.23 2k1rA3 PRO 55 HB2 -0.08 0.03 0.02 -0.04 2.28 2.21 2k1rA3 PRO 55 HB3 -0.08 0.06 0.08 -0.04 2.02 2.03 2k1rA3 PRO 55 HG2 -0.04 0.09 0.07 -0.04 2.03 2.11 2k1rA3 PRO 55 HG3 -0.13 0.09 0.04 -0.04 2.03 1.99 2k1rA3 PRO 55 HD2 -0.15 0.11 0.21 -0.04 3.68 3.81 2k1rA3 PRO 55 HD3 -0.42 0.22 0.15 -0.04 3.65 3.56 2k1rA3 LYS 56 H -0.12 0.16 -0.22 -0.55 8.42 7.69 2k1rA3 LYS 56 HA -0.05 0.09 0.44 -0.75 4.32 4.04 2k1rA3 LYS 56 HB2 -0.05 0.04 0.07 -0.04 1.87 1.90 2k1rA3 LYS 56 HB3 -0.06 -0.00 0.05 -0.04 1.79 1.74 2k1rA3 LYS 56 HG2 -0.03 0.06 -0.02 -0.04 1.46 1.43 2k1rA3 LYS 56 HG3 -0.03 0.03 -0.15 -0.04 1.46 1.27 2k1rA3 LYS 56 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.60 2k1rA3 LYS 56 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 2k1rA3 LYS 56 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 2k1rA3 LYS 56 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.93 2k1rA3 THR 57 H -0.10 0.06 -0.20 -0.55 8.28 7.49 2k1rA3 THR 57 HA -0.05 0.09 0.30 -0.75 4.39 3.98 2k1rA3 THR 57 HB -0.10 0.13 0.07 -0.04 4.32 4.38 2k1rA3 THR 57 HG23 -0.03 0.04 -0.00 -0.04 1.22 1.18 2k1rA3 LEU 58 H -0.11 0.23 -0.48 -0.55 8.37 7.46 2k1rA3 LEU 58 HA -0.05 0.07 0.44 -0.75 4.35 4.06 2k1rA3 LEU 58 HB2 -0.09 0.14 0.11 -0.04 1.64 1.76 2k1rA3 LEU 58 HB3 -0.04 -0.03 -0.07 -0.04 1.64 1.46 2k1rA3 LEU 58 HG -0.02 -0.02 -0.08 -0.04 1.64 1.49 2k1rA3 LEU 58 HD13 -0.06 0.03 -0.15 -0.04 0.93 0.71 2k1rA3 LEU 58 HD23 -0.12 0.00 -0.14 -0.04 0.89 0.60 2k1rA3 GLN 59 H -0.05 0.50 -0.02 -0.55 8.47 8.35 2k1rA3 GLN 59 HA -0.01 -0.01 0.38 -0.75 4.36 3.96 2k1rA3 GLN 59 HB2 -0.02 0.10 0.17 -0.04 2.15 2.36 2k1rA3 GLN 59 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.97 2k1rA3 GLN 59 HG2 -0.02 0.05 -0.00 -0.04 2.40 2.39 2k1rA3 GLN 59 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.28 2k1rA3 GLN 59 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 2k1rA3 GLN 59 HE22 0.02 0.34 -0.38 -0.04 7.69 7.62 2k1rA3 GLU 60 H -0.03 0.61 -0.16 -0.55 8.60 8.48 2k1rA3 GLU 60 HA -0.01 0.03 0.28 -0.75 4.29 3.84 2k1rA3 GLU 60 HB2 -0.02 0.12 -0.01 -0.04 2.09 2.13 2k1rA3 GLU 60 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.92 2k1rA3 GLU 60 HG2 -0.02 -0.00 -0.00 -0.04 2.34 2.27 2k1rA3 GLU 60 HG3 -0.02 -0.06 -0.16 -0.04 2.34 2.06 2k1rA3 ALA 61 H -0.02 0.26 -0.59 -0.55 8.40 7.50 2k1rA3 ALA 61 HA -0.02 0.11 0.60 -0.75 4.34 4.27 2k1rA3 ALA 61 HB3 -0.04 0.05 0.03 -0.04 1.41 1.42 2k1rA3 ILE 62 H -0.01 0.37 -0.17 -0.55 8.25 7.89 2k1rA3 ILE 62 HA 0.00 -0.01 0.45 -0.75 4.18 3.87 2k1rA3 ILE 62 HB 0.02 0.16 0.02 -0.04 1.89 2.05 2k1rA3 ILE 62 HG12 -0.01 0.19 0.06 -0.04 1.49 1.69 2k1rA3 ILE 62 HG13 -0.00 -0.08 -0.10 -0.04 1.21 0.99 2k1rA3 ILE 62 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 2k1rA3 ILE 62 HD13 -0.06 -0.03 -0.13 -0.04 0.88 0.61 2k1rA3 ASP 63 H 0.01 0.34 -0.24 -0.55 8.40 7.97 2k1rA3 ASP 63 HA 0.04 0.08 0.47 -0.75 4.63 4.47 2k1rA3 ASP 63 HB2 0.01 -0.04 0.02 -0.04 2.71 2.66 2k1rA3 ASP 63 HB3 0.01 0.08 0.02 -0.04 2.70 2.76 2k1rA3 ASP 64 H 0.02 0.19 -0.77 -0.55 8.40 7.29 2k1rA3 ASP 64 HA 0.01 0.07 0.53 -0.75 4.63 4.49 2k1rA3 ASP 64 HB2 -0.00 0.06 0.18 -0.04 2.71 2.91 2k1rA3 ASP 64 HB3 0.01 -0.06 0.02 -0.04 2.70 2.63 2k1rA3 MET 65 H 0.06 0.11 -0.32 -0.55 8.47 7.77 2k1rA3 MET 65 HA 0.06 0.20 0.76 -0.75 4.52 4.79 2k1rA3 MET 65 HB2 0.15 -0.04 0.09 -0.04 2.15 2.31 2k1rA3 MET 65 HB3 0.08 0.04 -0.04 -0.04 2.03 2.07 2k1rA3 MET 65 HG2 0.08 -0.05 -0.01 -0.04 2.63 2.62 2k1rA3 MET 65 HG3 0.05 0.07 -0.01 -0.04 2.56 2.63 2k1rA3 MET 65 HE3 -0.12 -0.00 -0.06 -0.04 2.10 1.88 2k1rA3 GLY 66 H 0.26 0.04 -0.00 -0.55 8.43 8.18 2k1rA3 GLY 66 HA2 0.05 0.19 0.65 -0.51 4.01 4.38 2k1rA3 GLY 66 HA3 0.02 0.00 0.31 -0.51 4.01 3.83 2k1rA3 PHE 67 H 0.18 0.39 0.10 -0.55 8.34 8.45 2k1rA3 PHE 67 HA 0.01 0.14 0.66 -0.75 4.62 4.67 2k1rA3 PHE 67 HB2 0.01 0.03 -0.05 -0.04 3.15 3.11 2k1rA3 PHE 67 HB3 0.01 -0.03 -0.03 -0.04 3.06 2.97 2k1rA3 PHE 67 HD2 0.01 -0.15 -0.22 -0.04 7.28 6.89 2k1rA3 PHE 67 HE2 0.02 0.03 -0.17 -0.04 7.38 7.22 2k1rA3 PHE 67 HZ 0.03 -0.11 -0.00 -0.04 7.32 7.19 2k1rA3 ASP 68 H 0.19 0.09 0.15 -0.55 8.40 8.29 2k1rA3 ASP 68 HA 0.06 0.21 0.82 -0.75 4.63 4.96 2k1rA3 ASP 68 HB2 0.02 0.07 -0.02 -0.04 2.71 2.74 2k1rA3 ASP 68 HB3 0.05 -0.09 0.12 -0.04 2.70 2.73 2k1rA3 ALA 69 H 0.04 0.31 0.18 -0.55 8.40 8.38 2k1rA3 ALA 69 HA 0.04 0.24 0.93 -0.75 4.34 4.79 2k1rA3 ALA 69 HB3 0.03 0.01 -0.20 -0.04 1.41 1.21 2k1rA3 VAL 70 H 0.02 0.49 0.08 -0.55 8.24 8.28 2k1rA3 VAL 70 HA 0.02 0.11 0.84 -0.75 4.13 4.35 2k1rA3 VAL 70 HB 0.02 -0.02 0.08 -0.04 2.12 2.16 2k1rA3 VAL 70 HG13 0.03 0.07 0.02 -0.04 0.97 1.04 2k1rA3 VAL 70 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 2k1rA3 ILE 71 H 0.03 0.14 0.16 -0.55 8.25 8.02 2k1rA3 ILE 71 HA 0.06 0.09 0.74 -0.75 4.18 4.32 2k1rA3 ILE 71 HB 0.02 -0.02 0.14 -0.04 1.89 1.99 2k1rA3 ILE 71 HG12 0.00 0.03 -0.01 -0.04 1.49 1.48 2k1rA3 ILE 71 HG13 0.01 -0.07 -0.03 -0.04 1.21 1.08 2k1rA3 ILE 71 HG23 0.02 0.02 -0.01 -0.04 0.93 0.92 2k1rA3 ILE 71 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.77 2k1rA3 HIS 72 H 0.13 0.79 0.49 -0.55 8.41 9.27 2k1rA3 HIS 72 HA 0.01 0.11 0.55 -0.75 4.63 4.55 2k1rA3 HIS 72 HB2 0.01 0.01 0.15 -0.04 3.26 3.39 2k1rA3 HIS 72 HB3 0.01 0.00 -0.23 -0.04 3.20 2.94 2k1rA3 HIS 72 HD2 0.01 -0.06 -0.29 -0.04 6.97 6.58 2k1rA3 HIS 72 HE1 0.01 0.02 -0.05 -0.04 7.75 7.69 2k1rA3 ASN 73 H -0.19 0.12 0.07 -0.55 8.53 7.99 2k1rA3 ASN 73 HA -0.19 0.20 0.64 -0.75 4.76 4.66 2k1rA3 ASN 73 HB2 -0.06 0.01 0.01 -0.04 2.88 2.80 2k1rA3 ASN 73 HB3 -0.08 0.02 0.10 -0.04 2.79 2.79 2k1rA3 ASN 73 HD21 -0.07 -0.01 0.05 -0.04 7.03 6.96 2k1rA3 ASN 73 HD22 -0.05 0.02 0.04 -0.04 7.74 7.71