============================================================================= 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 9.107 -1.758 5.228 -99.200 -91.000 TRP6 20 1.020 8.284 0.274 4.254 -99.200 -91.000 HIS 33 0.900 -0.325 -6.667 23.048 -99.200 -91.000 HIS 34 0.900 4.817 -9.320 17.909 -99.200 -91.000 TYR 48 0.840 -8.435 -7.486 17.289 -99.200 -91.000 PHE 67 1.000 -0.523 -5.761 -1.351 -99.200 -91.000 HIS 72 0.900 -9.612 -19.920 7.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1rA4 MET 1 HA 0.01 -0.11 0.20 -0.75 4.52 3.87 2k1rA4 MET 1 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 2k1rA4 MET 1 HB3 0.03 0.08 -0.00 -0.04 2.03 2.10 2k1rA4 MET 1 HG2 0.02 -0.10 0.03 -0.04 2.63 2.54 2k1rA4 MET 1 HG3 0.01 -0.01 0.08 -0.04 2.56 2.59 2k1rA4 MET 1 HE3 0.00 -0.02 0.01 -0.04 2.10 2.06 2k1rA4 GLY 2 H -0.01 -0.01 0.09 -0.55 8.43 7.96 2k1rA4 GLY 2 HA2 -0.03 0.12 0.55 -0.51 4.01 4.13 2k1rA4 GLY 2 HA3 -0.04 -0.03 0.39 -0.51 4.01 3.81 2k1rA4 VAL 3 H -0.10 0.19 0.21 -0.55 8.24 7.99 2k1rA4 VAL 3 HA -0.17 0.23 0.74 -0.75 4.13 4.17 2k1rA4 VAL 3 HB -0.25 -0.05 -0.10 -0.04 2.12 1.68 2k1rA4 VAL 3 HG13 -0.37 0.03 -0.20 -0.04 0.97 0.39 2k1rA4 VAL 3 HG23 -0.15 -0.01 -0.05 -0.04 0.95 0.70 2k1rA4 ASN 4 H -0.42 0.61 0.28 -0.55 8.53 8.46 2k1rA4 ASN 4 HA -0.22 0.11 0.78 -0.75 4.76 4.67 2k1rA4 ASN 4 HB2 -1.23 0.03 0.05 -0.04 2.88 1.69 2k1rA4 ASN 4 HB3 -0.52 0.02 -0.06 -0.04 2.79 2.19 2k1rA4 ASN 4 HD21 -0.20 0.09 -0.59 -0.04 7.03 6.29 2k1rA4 ASN 4 HD22 -0.11 -0.02 -0.04 -0.04 7.74 7.53 2k1rA4 SER 5 H -0.11 0.16 0.15 -0.55 8.46 8.11 2k1rA4 SER 5 HA -0.01 0.21 0.99 -0.75 4.49 4.92 2k1rA4 SER 5 HB2 -0.06 -0.01 0.07 -0.04 3.95 3.91 2k1rA4 SER 5 HB3 -0.03 -0.02 0.10 -0.04 3.93 3.94 2k1rA4 VAL 6 H 0.09 0.79 0.41 -0.55 8.24 8.99 2k1rA4 VAL 6 HA 0.05 0.07 0.57 -0.75 4.13 4.07 2k1rA4 VAL 6 HB 0.22 0.09 -0.25 -0.04 2.12 2.13 2k1rA4 VAL 6 HG13 0.15 0.01 -0.18 -0.04 0.97 0.91 2k1rA4 VAL 6 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 2k1rA4 THR 7 H 0.04 0.20 0.12 -0.55 8.28 8.09 2k1rA4 THR 7 HA 0.04 0.26 0.97 -0.75 4.39 4.90 2k1rA4 THR 7 HB 0.02 0.11 0.09 -0.04 4.32 4.51 2k1rA4 THR 7 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 2k1rA4 ILE 8 H 0.04 0.73 0.32 -0.55 8.25 8.79 2k1rA4 ILE 8 HA 0.05 0.12 0.99 -0.75 4.18 4.59 2k1rA4 ILE 8 HB 0.02 0.01 0.10 -0.04 1.89 1.98 2k1rA4 ILE 8 HG12 0.02 -0.00 -0.22 -0.04 1.49 1.25 2k1rA4 ILE 8 HG13 0.02 -0.01 -0.39 -0.04 1.21 0.79 2k1rA4 ILE 8 HG23 0.02 -0.01 -0.34 -0.04 0.93 0.56 2k1rA4 ILE 8 HD13 -0.01 0.00 -0.21 -0.04 0.88 0.62 2k1rA4 SER 9 H 0.06 0.51 0.29 -0.55 8.46 8.78 2k1rA4 SER 9 HA 0.02 0.15 0.74 -0.75 4.49 4.65 2k1rA4 SER 9 HB2 0.00 -0.06 0.26 -0.04 3.95 4.12 2k1rA4 SER 9 HB3 -0.01 0.06 0.11 -0.04 3.93 4.05 2k1rA4 VAL 10 H 0.00 0.38 0.32 -0.55 8.24 8.40 2k1rA4 VAL 10 HA 0.02 0.11 0.97 -0.75 4.13 4.48 2k1rA4 VAL 10 HB 0.02 -0.02 -0.00 -0.04 2.12 2.07 2k1rA4 VAL 10 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 2k1rA4 VAL 10 HG23 0.02 -0.03 -0.05 -0.04 0.95 0.85 2k1rA4 GLU 11 H 0.01 0.32 -0.30 -0.55 8.60 8.07 2k1rA4 GLU 11 HA -0.01 0.11 0.25 -0.75 4.29 3.88 2k1rA4 GLU 11 HB2 0.01 -0.05 -0.08 -0.04 2.09 1.92 2k1rA4 GLU 11 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 2k1rA4 GLU 11 HG2 -0.02 0.03 -0.00 -0.04 2.34 2.31 2k1rA4 GLU 11 HG3 -0.01 0.07 -0.05 -0.04 2.34 2.30 2k1rA4 GLY 12 H 0.02 0.32 -0.36 -0.55 8.43 7.86 2k1rA4 GLY 12 HA2 0.02 0.16 0.66 -0.51 4.01 4.34 2k1rA4 GLY 12 HA3 0.08 -0.17 0.36 -0.51 4.01 3.77 2k1rA4 MET 13 H -0.11 0.63 -0.03 -0.55 8.47 8.41 2k1rA4 MET 13 HA -0.44 0.04 0.86 -0.75 4.52 4.22 2k1rA4 MET 13 HB2 -0.76 -0.02 -0.05 -0.04 2.15 1.27 2k1rA4 MET 13 HB3 -0.25 0.14 0.09 -0.04 2.03 1.97 2k1rA4 MET 13 HG2 -0.74 -0.09 0.04 -0.04 2.63 1.80 2k1rA4 MET 13 HG3 -0.46 0.03 -0.14 -0.04 2.56 1.95 2k1rA4 MET 13 HE3 -0.09 0.02 -0.33 -0.04 2.10 1.66 2k1rA4 THR 14 H -0.18 -0.06 0.21 -0.55 8.28 7.71 2k1rA4 THR 14 HA -0.06 0.29 0.71 -0.75 4.39 4.58 2k1rA4 THR 14 HB -0.05 0.23 -0.28 -0.04 4.32 4.17 2k1rA4 THR 14 HG23 -0.04 -0.00 -0.18 -0.04 1.22 0.95 2k1rA4 CYS 15 H -0.10 -0.01 0.24 -0.55 8.50 8.09 2k1rA4 CYS 15 HA -0.02 0.23 0.60 -0.75 4.58 4.64 2k1rA4 CYS 15 HB2 -0.01 -0.01 0.23 -0.04 2.97 3.15 2k1rA4 CYS 15 HB3 -0.02 0.23 -0.23 -0.04 2.97 2.91 2k1rA4 ASN 16 H 0.00 0.24 0.21 -0.55 8.53 8.44 2k1rA4 ASN 16 HA 0.01 0.14 -0.12 -0.75 4.76 4.04 2k1rA4 ASN 16 HB2 -0.00 0.03 0.12 -0.04 2.88 2.98 2k1rA4 ASN 16 HB3 -0.00 0.09 0.07 -0.04 2.79 2.90 2k1rA4 ASN 16 HD21 -0.00 -0.02 0.13 -0.04 7.03 7.10 2k1rA4 ASN 16 HD22 -0.00 0.11 0.09 -0.04 7.74 7.89 2k1rA4 SER 17 H 0.03 0.03 0.18 -0.55 8.46 8.16 2k1rA4 SER 17 HA 0.10 0.18 0.78 -0.75 4.49 4.79 2k1rA4 SER 17 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 2k1rA4 SER 17 HB3 -0.01 0.06 0.13 -0.04 3.93 4.07 2k1rA4 CYS 18 H 0.07 -0.04 -0.14 -0.55 8.50 7.85 2k1rA4 CYS 18 HA 0.28 0.17 0.46 -0.75 4.58 4.74 2k1rA4 CYS 18 HB2 -0.11 0.06 0.07 -0.04 2.97 2.95 2k1rA4 CYS 18 HB3 -0.30 0.12 0.08 -0.04 2.97 2.83 2k1rA4 VAL 19 H 0.03 0.26 -0.09 -0.55 8.24 7.89 2k1rA4 VAL 19 HA 0.03 0.05 0.29 -0.75 4.13 3.74 2k1rA4 VAL 19 HB 0.05 0.09 -0.01 -0.04 2.12 2.22 2k1rA4 VAL 19 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 2k1rA4 VAL 19 HG23 0.08 -0.01 -0.00 -0.04 0.95 0.98 2k1rA4 TRP 20 H 0.29 0.09 -0.39 -0.55 7.97 7.41 2k1rA4 TRP 20 HA 0.01 0.04 0.25 -0.75 4.62 4.16 2k1rA4 TRP 20 HB2 0.01 0.01 0.11 -0.04 3.23 3.32 2k1rA4 TRP 20 HB3 0.02 0.14 0.11 -0.04 3.23 3.46 2k1rA4 TRP 20 HD1 0.00 -0.00 0.03 -0.04 7.22 7.20 2k1rA4 TRP 20 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 2k1rA4 TRP 20 HE3 0.03 0.08 -0.18 -0.04 7.59 7.48 2k1rA4 TRP 20 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.40 2k1rA4 TRP 20 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.07 2k1rA4 TRP 20 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 2k1rA4 THR 21 H 0.31 0.35 -0.42 -0.55 8.28 7.98 2k1rA4 THR 21 HA -0.02 0.02 0.38 -0.75 4.39 4.02 2k1rA4 THR 21 HB 0.25 0.09 0.17 -0.04 4.32 4.79 2k1rA4 THR 21 HG23 0.08 -0.00 -0.02 -0.04 1.22 1.24 2k1rA4 ILE 22 H 0.07 0.35 -0.07 -0.55 8.25 8.06 2k1rA4 ILE 22 HA -0.01 0.08 0.36 -0.75 4.18 3.86 2k1rA4 ILE 22 HB 0.01 0.10 0.09 -0.04 1.89 2.05 2k1rA4 ILE 22 HG12 0.06 -0.04 -0.04 -0.04 1.49 1.43 2k1rA4 ILE 22 HG13 0.11 0.04 -0.01 -0.04 1.21 1.30 2k1rA4 ILE 22 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.71 2k1rA4 ILE 22 HD13 0.16 -0.02 -0.02 -0.04 0.88 0.96 2k1rA4 GLU 23 H -0.11 0.35 -0.26 -0.55 8.60 8.04 2k1rA4 GLU 23 HA -0.13 -0.02 0.29 -0.75 4.29 3.68 2k1rA4 GLU 23 HB2 -0.10 -0.00 0.04 -0.04 2.09 1.98 2k1rA4 GLU 23 HB3 -0.31 0.14 0.07 -0.04 1.99 1.85 2k1rA4 GLU 23 HG2 -0.15 0.03 -0.00 -0.04 2.34 2.17 2k1rA4 GLU 23 HG3 -0.10 -0.02 0.02 -0.04 2.34 2.19 2k1rA4 GLN 24 H -0.46 0.40 -0.24 -0.55 8.47 7.63 2k1rA4 GLN 24 HA -0.32 0.07 0.70 -0.75 4.36 4.07 2k1rA4 GLN 24 HB2 -0.48 0.07 0.08 -0.04 2.15 1.79 2k1rA4 GLN 24 HB3 -0.38 -0.04 0.02 -0.04 2.02 1.58 2k1rA4 GLN 24 HG2 -2.12 0.12 0.00 -0.04 2.40 0.36 2k1rA4 GLN 24 HG3 -1.40 -0.06 -0.00 -0.04 2.39 0.89 2k1rA4 GLN 24 HE21 -1.58 0.39 0.06 -0.04 6.97 5.80 2k1rA4 GLN 24 HE22 -0.64 -0.05 -0.10 -0.04 7.69 6.86 2k1rA4 GLN 25 H -0.18 0.53 0.04 -0.55 8.47 8.32 2k1rA4 GLN 25 HA -0.08 0.04 0.44 -0.75 4.36 4.00 2k1rA4 GLN 25 HB2 -0.05 0.00 0.14 -0.04 2.15 2.20 2k1rA4 GLN 25 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 2k1rA4 GLN 25 HG2 -0.09 0.02 0.05 -0.04 2.40 2.34 2k1rA4 GLN 25 HG3 -0.03 -0.05 -0.05 -0.04 2.39 2.21 2k1rA4 GLN 25 HE21 -0.03 -0.04 -0.06 -0.04 6.97 6.80 2k1rA4 GLN 25 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.55 2k1rA4 ILE 26 H -0.08 0.68 0.05 -0.55 8.25 8.35 2k1rA4 ILE 26 HA -0.04 0.09 0.66 -0.75 4.18 4.14 2k1rA4 ILE 26 HB -0.04 0.09 0.08 -0.04 1.89 1.98 2k1rA4 ILE 26 HG12 -0.02 -0.04 -0.05 -0.04 1.49 1.34 2k1rA4 ILE 26 HG13 -0.03 0.03 0.02 -0.04 1.21 1.19 2k1rA4 ILE 26 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 2k1rA4 ILE 26 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.72 2k1rA4 GLY 27 H -0.09 0.21 -0.25 -0.55 8.43 7.76 2k1rA4 GLY 27 HA2 -0.06 0.01 0.20 -0.51 4.01 3.65 2k1rA4 GLY 27 HA3 -0.09 0.16 0.26 -0.51 4.01 3.83 2k1rA4 LYS 28 H -0.07 0.21 -0.70 -0.55 8.42 7.31 2k1rA4 LYS 28 HA -0.04 0.02 0.38 -0.75 4.32 3.93 2k1rA4 LYS 28 HB2 -0.06 0.10 0.09 -0.04 1.87 1.97 2k1rA4 LYS 28 HB3 -0.05 0.15 0.03 -0.04 1.79 1.88 2k1rA4 LYS 28 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 2k1rA4 LYS 28 HG3 -0.03 -0.04 0.00 -0.04 1.46 1.35 2k1rA4 LYS 28 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.62 2k1rA4 LYS 28 HD3 -0.03 0.01 0.09 -0.04 1.68 1.71 2k1rA4 LYS 28 HE2 -0.05 0.07 0.01 -0.04 2.99 2.98 2k1rA4 LYS 28 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 2k1rA4 VAL 29 H -0.03 0.66 -0.28 -0.55 8.24 8.04 2k1rA4 VAL 29 HA -0.01 0.05 0.82 -0.75 4.13 4.23 2k1rA4 VAL 29 HB -0.01 0.04 0.19 -0.04 2.12 2.29 2k1rA4 VAL 29 HG13 -0.00 -0.07 -0.01 -0.04 0.97 0.84 2k1rA4 VAL 29 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 2k1rA4 ASN 30 H -0.01 0.30 0.08 -0.55 8.53 8.36 2k1rA4 ASN 30 HA -0.01 0.15 0.24 -0.75 4.76 4.38 2k1rA4 ASN 30 HB2 -0.01 0.05 0.15 -0.04 2.88 3.03 2k1rA4 ASN 30 HB3 0.00 -0.05 0.08 -0.04 2.79 2.77 2k1rA4 ASN 30 HD21 -0.02 0.05 0.07 -0.04 7.03 7.10 2k1rA4 ASN 30 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.69 2k1rA4 GLY 31 H 0.02 0.09 -0.51 -0.55 8.43 7.48 2k1rA4 GLY 31 HA2 0.05 0.04 0.37 -0.51 4.01 3.97 2k1rA4 GLY 31 HA3 0.06 -0.05 0.00 -0.51 4.01 3.51 2k1rA4 VAL 32 H 0.03 0.67 -0.25 -0.55 8.24 8.13 2k1rA4 VAL 32 HA 0.12 -0.07 0.71 -0.75 4.13 4.13 2k1rA4 VAL 32 HB 0.04 -0.12 -0.12 -0.04 2.12 1.88 2k1rA4 VAL 32 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.86 2k1rA4 VAL 32 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.67 2k1rA4 HIS 33 H 0.20 0.43 0.35 -0.55 8.41 8.85 2k1rA4 HIS 33 HA 0.04 0.18 0.60 -0.75 4.63 4.69 2k1rA4 HIS 33 HB2 0.04 -0.04 -0.17 -0.04 3.26 3.05 2k1rA4 HIS 33 HB3 0.05 -0.07 -0.16 -0.04 3.20 2.98 2k1rA4 HIS 33 HD2 0.06 -0.02 -0.30 -0.04 6.97 6.67 2k1rA4 HIS 33 HE1 -0.00 0.04 -0.05 -0.04 7.75 7.70 2k1rA4 HIS 34 H 0.23 0.36 0.16 -0.55 8.41 8.61 2k1rA4 HIS 34 HA 0.06 0.12 0.47 -0.75 4.63 4.52 2k1rA4 HIS 34 HB2 0.17 0.13 -0.19 -0.04 3.26 3.34 2k1rA4 HIS 34 HB3 0.09 -0.11 0.06 -0.04 3.20 3.20 2k1rA4 HIS 34 HD2 0.03 -0.08 -0.32 -0.04 6.97 6.56 2k1rA4 HIS 34 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 2k1rA4 ILE 35 H -0.19 0.21 0.07 -0.55 8.25 7.79 2k1rA4 ILE 35 HA 0.02 0.18 0.95 -0.75 4.18 4.58 2k1rA4 ILE 35 HB -0.03 -0.01 -0.06 -0.04 1.89 1.76 2k1rA4 ILE 35 HG12 -0.00 0.12 -0.09 -0.04 1.49 1.47 2k1rA4 ILE 35 HG13 -0.03 -0.02 -0.19 -0.04 1.21 0.94 2k1rA4 ILE 35 HG23 -0.10 0.01 0.01 -0.04 0.93 0.80 2k1rA4 ILE 35 HD13 -0.04 -0.04 -0.43 -0.04 0.88 0.34 2k1rA4 LYS 36 H 0.04 0.79 0.41 -0.55 8.42 9.11 2k1rA4 LYS 36 HA 0.00 0.11 0.58 -0.75 4.32 4.26 2k1rA4 LYS 36 HB2 0.09 0.05 0.02 -0.04 1.87 1.99 2k1rA4 LYS 36 HB3 0.06 0.00 0.11 -0.04 1.79 1.92 2k1rA4 LYS 36 HG2 0.03 -0.09 -0.23 -0.04 1.46 1.13 2k1rA4 LYS 36 HG3 0.04 0.02 0.03 -0.04 1.46 1.50 2k1rA4 LYS 36 HD2 0.06 0.04 -0.03 -0.04 1.69 1.72 2k1rA4 LYS 36 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.60 2k1rA4 LYS 36 HE2 0.03 -0.07 -0.09 -0.04 2.99 2.82 2k1rA4 LYS 36 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 2k1rA4 VAL 37 H 0.01 0.25 0.11 -0.55 8.24 8.07 2k1rA4 VAL 37 HA 0.01 0.12 0.64 -0.75 4.13 4.15 2k1rA4 VAL 37 HB 0.00 0.06 0.06 -0.04 2.12 2.21 2k1rA4 VAL 37 HG13 0.01 -0.02 0.02 -0.04 0.97 0.94 2k1rA4 VAL 37 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2k1rA4 SER 38 H 0.00 0.80 0.29 -0.55 8.46 9.00 2k1rA4 SER 38 HA 0.01 0.11 0.80 -0.75 4.49 4.65 2k1rA4 SER 38 HB2 0.01 0.07 -0.05 -0.04 3.95 3.95 2k1rA4 SER 38 HB3 0.01 0.05 0.17 -0.04 3.93 4.13 2k1rA4 LEU 39 H -0.00 0.22 0.17 -0.55 8.37 8.21 2k1rA4 LEU 39 HA -0.04 0.16 0.34 -0.75 4.35 4.05 2k1rA4 LEU 39 HB2 -0.04 -0.04 -0.20 -0.04 1.64 1.32 2k1rA4 LEU 39 HB3 -0.02 0.03 0.02 -0.04 1.64 1.63 2k1rA4 LEU 39 HG -0.01 -0.15 0.08 -0.04 1.64 1.52 2k1rA4 LEU 39 HD13 -0.01 0.04 -0.23 -0.04 0.93 0.69 2k1rA4 LEU 39 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 2k1rA4 GLU 40 H -0.01 0.03 -0.04 -0.55 8.60 8.03 2k1rA4 GLU 40 HA -0.01 0.25 0.63 -0.75 4.29 4.40 2k1rA4 GLU 40 HB2 -0.00 0.08 0.10 -0.04 2.09 2.22 2k1rA4 GLU 40 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 2k1rA4 GLU 40 HG2 0.00 -0.13 0.04 -0.04 2.34 2.21 2k1rA4 GLU 40 HG3 0.00 0.06 -0.18 -0.04 2.34 2.18 2k1rA4 GLU 41 H -0.00 -0.06 -0.25 -0.55 8.60 7.75 2k1rA4 GLU 41 HA 0.00 0.20 0.74 -0.75 4.29 4.47 2k1rA4 GLU 41 HB2 0.01 -0.06 0.05 -0.04 2.09 2.05 2k1rA4 GLU 41 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 2k1rA4 GLU 41 HG2 0.01 0.08 -0.01 -0.04 2.34 2.38 2k1rA4 GLU 41 HG3 0.01 -0.10 -0.08 -0.04 2.34 2.13 2k1rA4 LYS 42 H -0.02 0.03 -0.37 -0.55 8.42 7.51 2k1rA4 LYS 42 HA -0.04 0.12 0.33 -0.75 4.32 3.99 2k1rA4 LYS 42 HB2 -0.02 0.05 0.02 -0.04 1.87 1.88 2k1rA4 LYS 42 HB3 -0.03 0.02 0.13 -0.04 1.79 1.87 2k1rA4 LYS 42 HG2 -0.04 0.22 0.21 -0.04 1.46 1.81 2k1rA4 LYS 42 HG3 -0.02 -0.08 -0.26 -0.04 1.46 1.06 2k1rA4 LYS 42 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 2k1rA4 LYS 42 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 2k1rA4 LYS 42 HE2 -0.03 -0.03 0.04 -0.04 2.99 2.93 2k1rA4 LYS 42 HE3 -0.04 0.16 -0.09 -0.04 2.99 2.98 2k1rA4 ASN 43 H -0.01 0.22 -0.04 -0.55 8.53 8.16 2k1rA4 ASN 43 HA 0.01 0.10 1.04 -0.75 4.76 5.15 2k1rA4 ASN 43 HB2 0.03 0.01 -0.07 -0.04 2.88 2.81 2k1rA4 ASN 43 HB3 0.02 0.15 -0.25 -0.04 2.79 2.67 2k1rA4 ASN 43 HD21 0.03 0.06 -0.10 -0.04 7.03 6.98 2k1rA4 ASN 43 HD22 0.02 -0.03 -0.10 -0.04 7.74 7.60 2k1rA4 ALA 44 H 0.02 0.76 0.35 -0.55 8.40 8.98 2k1rA4 ALA 44 HA 0.01 0.09 1.00 -0.75 4.34 4.70 2k1rA4 ALA 44 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 2k1rA4 THR 45 H 0.03 0.56 0.28 -0.55 8.28 8.60 2k1rA4 THR 45 HA 0.04 0.15 0.97 -0.75 4.39 4.80 2k1rA4 THR 45 HB 0.05 -0.04 0.08 -0.04 4.32 4.37 2k1rA4 THR 45 HG23 0.04 0.01 -0.11 -0.04 1.22 1.13 2k1rA4 ILE 46 H 0.07 0.75 0.44 -0.55 8.25 8.96 2k1rA4 ILE 46 HA 0.10 0.32 1.09 -0.75 4.18 4.94 2k1rA4 ILE 46 HB 0.05 0.01 -0.36 -0.04 1.89 1.55 2k1rA4 ILE 46 HG12 0.16 -0.05 -0.46 -0.04 1.49 1.10 2k1rA4 ILE 46 HG13 0.10 0.08 -0.13 -0.04 1.21 1.22 2k1rA4 ILE 46 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.80 2k1rA4 ILE 46 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.69 2k1rA4 ILE 47 H 0.13 0.57 0.35 -0.55 8.25 8.75 2k1rA4 ILE 47 HA 0.04 0.31 0.98 -0.75 4.18 4.75 2k1rA4 ILE 47 HB 0.05 -0.04 0.13 -0.04 1.89 1.98 2k1rA4 ILE 47 HG12 -0.04 -0.02 0.00 -0.04 1.49 1.39 2k1rA4 ILE 47 HG13 0.02 -0.01 -0.06 -0.04 1.21 1.12 2k1rA4 ILE 47 HG23 -0.24 0.01 -0.18 -0.04 0.93 0.48 2k1rA4 ILE 47 HD13 -0.11 0.01 -0.07 -0.04 0.88 0.67 2k1rA4 TYR 48 H -0.09 0.66 0.28 -0.55 8.29 8.59 2k1rA4 TYR 48 HA 0.07 0.10 0.95 -0.75 4.56 4.93 2k1rA4 TYR 48 HB2 0.02 0.07 -0.06 -0.04 3.06 3.05 2k1rA4 TYR 48 HB3 0.02 -0.04 -0.23 -0.04 2.98 2.69 2k1rA4 TYR 48 HD2 0.01 0.11 -0.37 -0.04 7.15 6.86 2k1rA4 TYR 48 HE2 0.00 0.04 -0.25 -0.04 6.85 6.60 2k1rA4 ASP 49 H 0.19 0.77 0.27 -0.55 8.40 9.08 2k1rA4 ASP 49 HA 0.02 0.25 0.63 -0.75 4.63 4.77 2k1rA4 ASP 49 HB2 0.12 0.12 0.08 -0.04 2.71 2.99 2k1rA4 ASP 49 HB3 0.09 -0.12 0.18 -0.04 2.70 2.81 2k1rA4 PRO 50 HA 0.09 0.12 0.13 -0.51 4.44 4.27 2k1rA4 PRO 50 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 2k1rA4 PRO 50 HB3 -0.04 0.02 0.00 -0.04 2.02 1.96 2k1rA4 PRO 50 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 2k1rA4 PRO 50 HG3 -0.04 -0.02 -0.06 -0.04 2.03 1.87 2k1rA4 PRO 50 HD2 0.00 0.22 0.11 -0.04 3.68 3.97 2k1rA4 PRO 50 HD3 -0.09 0.15 -0.04 -0.04 3.65 3.63 2k1rA4 LYS 51 H 0.04 0.06 -0.22 -0.55 8.42 7.74 2k1rA4 LYS 51 HA 0.03 0.15 0.65 -0.75 4.32 4.40 2k1rA4 LYS 51 HB2 0.03 -0.02 0.03 -0.04 1.87 1.86 2k1rA4 LYS 51 HB3 0.02 0.03 0.01 -0.04 1.79 1.81 2k1rA4 LYS 51 HG2 0.02 0.03 -0.04 -0.04 1.46 1.42 2k1rA4 LYS 51 HG3 0.02 -0.04 0.01 -0.04 1.46 1.40 2k1rA4 LYS 51 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2k1rA4 LYS 51 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 2k1rA4 LYS 51 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 2k1rA4 LYS 51 HE3 0.02 0.00 -0.02 -0.04 2.99 2.94 2k1rA4 LEU 52 H 0.06 0.01 -0.11 -0.55 8.37 7.79 2k1rA4 LEU 52 HA 0.03 0.14 0.49 -0.75 4.35 4.26 2k1rA4 LEU 52 HB2 0.05 0.02 0.05 -0.04 1.64 1.72 2k1rA4 LEU 52 HB3 0.03 -0.09 0.03 -0.04 1.64 1.58 2k1rA4 LEU 52 HG 0.03 -0.08 -0.12 -0.04 1.64 1.43 2k1rA4 LEU 52 HD13 0.02 0.02 -0.12 -0.04 0.93 0.80 2k1rA4 LEU 52 HD23 0.01 0.01 -0.06 -0.04 0.89 0.82 2k1rA4 GLN 53 H 0.11 0.39 -0.12 -0.55 8.47 8.31 2k1rA4 GLN 53 HA 0.01 0.09 0.65 -0.75 4.36 4.36 2k1rA4 GLN 53 HB2 0.21 0.11 -0.10 -0.04 2.15 2.33 2k1rA4 GLN 53 HB3 0.03 -0.07 -0.19 -0.04 2.02 1.75 2k1rA4 GLN 53 HG2 0.04 0.04 -0.33 -0.04 2.40 2.10 2k1rA4 GLN 53 HG3 0.07 0.03 -0.53 -0.04 2.39 1.92 2k1rA4 GLN 53 HE21 -0.01 0.11 -0.09 -0.04 6.97 6.95 2k1rA4 GLN 53 HE22 -0.04 0.01 -0.17 -0.04 7.69 7.44 2k1rA4 THR 54 H -0.12 0.20 0.10 -0.55 8.28 7.91 2k1rA4 THR 54 HA -0.06 0.25 0.52 -0.75 4.39 4.35 2k1rA4 THR 54 HB -0.04 -0.08 0.06 -0.04 4.32 4.22 2k1rA4 THR 54 HG23 0.02 0.06 -0.13 -0.04 1.22 1.12 2k1rA4 PRO 55 HA -0.32 0.10 0.32 -0.51 4.44 4.03 2k1rA4 PRO 55 HB2 -0.05 0.05 0.00 -0.04 2.28 2.24 2k1rA4 PRO 55 HB3 -0.08 0.08 0.05 -0.04 2.02 2.03 2k1rA4 PRO 55 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 2k1rA4 PRO 55 HG3 0.03 0.11 0.06 -0.04 2.03 2.19 2k1rA4 PRO 55 HD2 -0.03 0.14 0.20 -0.04 3.68 3.95 2k1rA4 PRO 55 HD3 -0.03 0.22 0.11 -0.04 3.65 3.91 2k1rA4 LYS 56 H -0.07 0.15 -0.23 -0.55 8.42 7.72 2k1rA4 LYS 56 HA -0.04 0.10 0.54 -0.75 4.32 4.17 2k1rA4 LYS 56 HB2 -0.03 0.01 0.04 -0.04 1.87 1.85 2k1rA4 LYS 56 HB3 -0.02 0.06 0.01 -0.04 1.79 1.80 2k1rA4 LYS 56 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 2k1rA4 LYS 56 HG3 -0.01 0.07 0.00 -0.04 1.46 1.48 2k1rA4 LYS 56 HD2 -0.02 -0.05 -0.12 -0.04 1.69 1.46 2k1rA4 LYS 56 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 2k1rA4 LYS 56 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 2k1rA4 LYS 56 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2k1rA4 THR 57 H -0.08 0.09 -0.22 -0.55 8.28 7.53 2k1rA4 THR 57 HA -0.04 0.07 0.36 -0.75 4.39 4.02 2k1rA4 THR 57 HB -0.07 -0.06 0.13 -0.04 4.32 4.28 2k1rA4 THR 57 HG23 -0.04 0.04 -0.03 -0.04 1.22 1.16 2k1rA4 LEU 58 H -0.13 0.32 -0.37 -0.55 8.37 7.64 2k1rA4 LEU 58 HA -0.07 0.08 0.45 -0.75 4.35 4.06 2k1rA4 LEU 58 HB2 -0.18 0.07 0.08 -0.04 1.64 1.57 2k1rA4 LEU 58 HB3 -0.08 -0.01 -0.11 -0.04 1.64 1.40 2k1rA4 LEU 58 HG -0.07 -0.00 -0.11 -0.04 1.64 1.42 2k1rA4 LEU 58 HD13 -0.18 0.03 -0.18 -0.04 0.93 0.56 2k1rA4 LEU 58 HD23 -0.24 -0.01 -0.20 -0.04 0.89 0.40 2k1rA4 GLN 59 H -0.05 0.44 -0.08 -0.55 8.47 8.23 2k1rA4 GLN 59 HA -0.01 0.00 0.41 -0.75 4.36 4.01 2k1rA4 GLN 59 HB2 -0.02 0.12 0.18 -0.04 2.15 2.38 2k1rA4 GLN 59 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.98 2k1rA4 GLN 59 HG2 -0.01 -0.06 -0.06 -0.04 2.40 2.24 2k1rA4 GLN 59 HG3 -0.03 0.20 0.08 -0.04 2.39 2.60 2k1rA4 GLN 59 HE21 0.01 0.04 -0.06 -0.04 6.97 6.92 2k1rA4 GLN 59 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 2k1rA4 GLU 60 H -0.03 0.61 -0.14 -0.55 8.60 8.49 2k1rA4 GLU 60 HA -0.02 0.01 0.38 -0.75 4.29 3.90 2k1rA4 GLU 60 HB2 -0.03 0.06 0.04 -0.04 2.09 2.12 2k1rA4 GLU 60 HB3 -0.02 0.00 0.01 -0.04 1.99 1.94 2k1rA4 GLU 60 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2k1rA4 GLU 60 HG3 -0.02 0.14 -0.02 -0.04 2.34 2.40 2k1rA4 ALA 61 H -0.03 0.30 -0.50 -0.55 8.40 7.62 2k1rA4 ALA 61 HA -0.03 0.09 0.53 -0.75 4.34 4.18 2k1rA4 ALA 61 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 2k1rA4 ILE 62 H 0.00 0.35 -0.28 -0.55 8.25 7.78 2k1rA4 ILE 62 HA 0.06 0.05 0.62 -0.75 4.18 4.16 2k1rA4 ILE 62 HB 0.04 0.15 -0.02 -0.04 1.89 2.03 2k1rA4 ILE 62 HG12 0.02 0.21 0.06 -0.04 1.49 1.73 2k1rA4 ILE 62 HG13 0.05 -0.08 -0.09 -0.04 1.21 1.04 2k1rA4 ILE 62 HG23 0.18 -0.05 -0.18 -0.04 0.93 0.84 2k1rA4 ILE 62 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.72 2k1rA4 ASP 63 H -0.01 0.35 -0.15 -0.55 8.40 8.05 2k1rA4 ASP 63 HA -0.03 0.03 0.16 -0.75 4.63 4.03 2k1rA4 ASP 63 HB2 -0.01 0.10 0.04 -0.04 2.71 2.80 2k1rA4 ASP 63 HB3 -0.02 0.04 0.01 -0.04 2.70 2.69 2k1rA4 ASP 64 H -0.04 0.24 -0.53 -0.55 8.40 7.52 2k1rA4 ASP 64 HA -0.04 0.06 0.36 -0.75 4.63 4.25 2k1rA4 ASP 64 HB2 -0.03 0.11 0.07 -0.04 2.71 2.82 2k1rA4 ASP 64 HB3 -0.05 0.00 -0.01 -0.04 2.70 2.61 2k1rA4 MET 65 H -0.12 0.22 -0.29 -0.55 8.47 7.72 2k1rA4 MET 65 HA -0.13 0.17 0.68 -0.75 4.52 4.49 2k1rA4 MET 65 HB2 -0.23 -0.02 0.12 -0.04 2.15 1.98 2k1rA4 MET 65 HB3 -0.11 -0.00 -0.05 -0.04 2.03 1.84 2k1rA4 MET 65 HG2 -0.51 0.02 -0.13 -0.04 2.63 1.97 2k1rA4 MET 65 HG3 -0.23 -0.07 -0.00 -0.04 2.56 2.22 2k1rA4 MET 65 HE3 0.09 0.03 0.03 -0.04 2.10 2.21 2k1rA4 GLY 66 H -0.13 0.33 -0.53 -0.55 8.43 7.56 2k1rA4 GLY 66 HA2 -0.15 0.11 -0.01 -0.51 4.01 3.45 2k1rA4 GLY 66 HA3 -0.08 0.07 0.23 -0.51 4.01 3.72 2k1rA4 PHE 67 H -0.15 0.13 -0.15 -0.55 8.34 7.62 2k1rA4 PHE 67 HA 0.01 0.16 0.61 -0.75 4.62 4.64 2k1rA4 PHE 67 HB2 0.01 -0.01 -0.11 -0.04 3.15 3.00 2k1rA4 PHE 67 HB3 0.01 -0.13 -0.06 -0.04 3.06 2.84 2k1rA4 PHE 67 HD2 0.01 0.05 -0.02 -0.04 7.28 7.28 2k1rA4 PHE 67 HE2 0.03 0.00 0.01 -0.04 7.38 7.38 2k1rA4 PHE 67 HZ 0.04 -0.09 0.03 -0.04 7.32 7.26 2k1rA4 ASP 68 H 0.19 0.06 0.08 -0.55 8.40 8.18 2k1rA4 ASP 68 HA 0.06 0.21 0.76 -0.75 4.63 4.90 2k1rA4 ASP 68 HB2 0.05 -0.10 0.01 -0.04 2.71 2.62 2k1rA4 ASP 68 HB3 0.03 0.05 0.00 -0.04 2.70 2.74 2k1rA4 ALA 69 H 0.04 0.28 0.16 -0.55 8.40 8.33 2k1rA4 ALA 69 HA 0.03 0.22 0.97 -0.75 4.34 4.81 2k1rA4 ALA 69 HB3 0.04 0.01 -0.20 -0.04 1.41 1.23 2k1rA4 VAL 70 H 0.02 0.62 0.24 -0.55 8.24 8.57 2k1rA4 VAL 70 HA 0.02 0.09 0.73 -0.75 4.13 4.22 2k1rA4 VAL 70 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 2k1rA4 VAL 70 HG13 0.01 0.03 -0.01 -0.04 0.97 0.97 2k1rA4 VAL 70 HG23 0.00 0.01 -0.19 -0.04 0.95 0.74 2k1rA4 ILE 71 H 0.04 0.16 0.17 -0.55 8.25 8.06 2k1rA4 ILE 71 HA 0.05 0.10 0.77 -0.75 4.18 4.35 2k1rA4 ILE 71 HB 0.04 0.00 0.15 -0.04 1.89 2.04 2k1rA4 ILE 71 HG12 0.01 0.02 -0.07 -0.04 1.49 1.41 2k1rA4 ILE 71 HG13 0.01 -0.03 0.03 -0.04 1.21 1.18 2k1rA4 ILE 71 HG23 0.03 0.01 -0.05 -0.04 0.93 0.88 2k1rA4 ILE 71 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.81 2k1rA4 HIS 72 H 0.09 0.70 0.33 -0.55 8.41 8.98 2k1rA4 HIS 72 HA 0.01 0.06 0.73 -0.75 4.63 4.68 2k1rA4 HIS 72 HB2 0.01 0.06 -0.47 -0.04 3.26 2.82 2k1rA4 HIS 72 HB3 0.01 -0.05 0.03 -0.04 3.20 3.15 2k1rA4 HIS 72 HD2 0.01 0.08 0.08 -0.04 6.97 7.09 2k1rA4 HIS 72 HE1 0.00 0.00 -0.04 -0.04 7.75 7.67 2k1rA4 ASN 73 H -0.19 0.22 0.07 -0.55 8.53 8.09 2k1rA4 ASN 73 HA -0.07 0.21 0.67 -0.75 4.76 4.82 2k1rA4 ASN 73 HB2 -0.00 -0.18 -0.10 -0.04 2.88 2.57 2k1rA4 ASN 73 HB3 -0.03 0.07 0.07 -0.04 2.79 2.87 2k1rA4 ASN 73 HD21 -0.01 0.04 0.03 -0.04 7.03 7.04 2k1rA4 ASN 73 HD22 -0.01 0.01 -0.11 -0.04 7.74 7.59