============================================================================= 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. TYR 8 0.840 -32.362 -16.441 -3.726 -99.200 -91.000 TRP 23 1.040 -19.745 -6.808 -12.892 -99.200 -91.000 TRP6 23 1.020 -17.908 -7.517 -14.185 -99.200 -91.000 PHE 38 1.000 -23.282 -14.733 -18.139 -99.200 -91.000 PHE 39 1.000 -19.822 -11.232 -12.123 -99.200 -91.000 HIS 44 0.900 -12.146 -12.591 -18.984 -99.200 -91.000 HIS 56 0.900 -7.613 -3.245 -4.132 -99.200 -91.000 TYR 59 0.840 -0.349 -7.945 -12.398 -99.200 -91.000 PHE 69 1.000 -13.947 -11.099 -12.446 -99.200 -91.000 TYR 80 0.840 -12.648 -6.554 4.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2qA12 MET 1 HA 0.04 -0.12 0.21 -0.75 4.52 3.90 2k2qA12 MET 1 HB2 0.03 -0.00 0.03 -0.04 2.15 2.17 2k2qA12 MET 1 HB3 0.05 -0.00 0.05 -0.04 2.03 2.08 2k2qA12 MET 1 HG2 0.02 0.04 -0.25 -0.04 2.63 2.41 2k2qA12 MET 1 HG3 0.02 -0.04 -0.03 -0.04 2.56 2.48 2k2qA12 MET 1 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 2k2qA12 GLY 2 H 0.04 0.07 0.09 -0.55 8.43 8.07 2k2qA12 GLY 2 HA2 0.03 -0.06 0.35 -0.51 4.01 3.83 2k2qA12 GLY 2 HA3 0.03 0.17 0.45 -0.51 4.01 4.15 2k2qA12 VAL 3 H 0.06 0.06 -0.02 -0.55 8.24 7.79 2k2qA12 VAL 3 HA 0.10 0.19 0.70 -0.75 4.13 4.38 2k2qA12 VAL 3 HB 0.13 0.00 0.11 -0.04 2.12 2.32 2k2qA12 VAL 3 HG13 0.20 0.02 -0.15 -0.04 0.97 1.00 2k2qA12 VAL 3 HG23 0.06 -0.01 -0.08 -0.04 0.95 0.87 2k2qA12 THR 4 H 0.04 -0.05 -0.38 -0.55 8.28 7.34 2k2qA12 THR 4 HA 0.03 0.11 0.43 -0.75 4.39 4.21 2k2qA12 THR 4 HB 0.03 0.10 -0.18 -0.04 4.32 4.23 2k2qA12 THR 4 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 2k2qA12 GLU 5 H 0.03 0.07 0.08 -0.55 8.60 8.22 2k2qA12 GLU 5 HA 0.03 0.14 0.37 -0.75 4.29 4.08 2k2qA12 GLU 5 HB2 0.02 -0.09 0.17 -0.04 2.09 2.15 2k2qA12 GLU 5 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 2k2qA12 GLU 5 HG2 0.02 -0.04 0.08 -0.04 2.34 2.36 2k2qA12 GLU 5 HG3 0.03 0.32 0.16 -0.04 2.34 2.80 2k2qA12 ALA 6 H 0.03 0.36 0.19 -0.55 8.40 8.44 2k2qA12 ALA 6 HA 0.04 0.04 0.43 -0.75 4.34 4.10 2k2qA12 ALA 6 HB3 0.04 0.01 0.02 -0.04 1.41 1.45 2k2qA12 GLN 7 H 0.07 0.18 0.10 -0.55 8.47 8.27 2k2qA12 GLN 7 HA 0.04 0.16 0.55 -0.75 4.36 4.36 2k2qA12 GLN 7 HB2 0.10 0.00 0.11 -0.04 2.15 2.32 2k2qA12 GLN 7 HB3 0.07 -0.01 0.20 -0.04 2.02 2.24 2k2qA12 GLN 7 HG2 0.04 0.04 0.05 -0.04 2.40 2.48 2k2qA12 GLN 7 HG3 0.04 -0.01 0.04 -0.04 2.39 2.41 2k2qA12 GLN 7 HE21 0.03 0.18 -0.42 -0.04 6.97 6.72 2k2qA12 GLN 7 HE22 0.02 -0.04 -0.14 -0.04 7.69 7.49 2k2qA12 TYR 8 H 0.12 0.12 -1.06 -0.55 8.29 6.93 2k2qA12 TYR 8 HA 0.00 0.14 0.63 -0.75 4.56 4.58 2k2qA12 TYR 8 HB2 -0.00 -0.06 -0.24 -0.04 3.06 2.71 2k2qA12 TYR 8 HB3 -0.00 -0.02 0.02 -0.04 2.98 2.93 2k2qA12 TYR 8 HD2 -0.00 0.03 -0.03 -0.04 7.15 7.10 2k2qA12 TYR 8 HE2 -0.00 -0.03 0.03 -0.04 6.85 6.81 2k2qA12 VAL 9 H -0.02 0.20 -0.09 -0.55 8.24 7.78 2k2qA12 VAL 9 HA 0.03 0.10 0.48 -0.75 4.13 3.99 2k2qA12 VAL 9 HB 0.01 0.15 -0.08 -0.04 2.12 2.17 2k2qA12 VAL 9 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2k2qA12 VAL 9 HG23 0.01 0.06 -0.01 -0.04 0.95 0.98 2k2qA12 ALA 10 H -0.11 0.02 -0.10 -0.55 8.40 7.67 2k2qA12 ALA 10 HA -0.03 0.11 0.60 -0.75 4.34 4.27 2k2qA12 ALA 10 HB3 -0.11 0.01 0.04 -0.04 1.41 1.31 2k2qA12 PRO 11 HA 0.05 0.15 0.42 -0.51 4.44 4.55 2k2qA12 PRO 11 HB2 0.02 -0.39 0.24 -0.04 2.28 2.11 2k2qA12 PRO 11 HB3 0.03 0.09 0.08 -0.04 2.02 2.18 2k2qA12 PRO 11 HG2 0.01 0.08 -0.13 -0.04 2.03 1.95 2k2qA12 PRO 11 HG3 0.02 0.01 -0.24 -0.04 2.03 1.77 2k2qA12 PRO 11 HD2 -0.01 0.08 0.11 -0.04 3.68 3.82 2k2qA12 PRO 11 HD3 0.01 0.30 0.24 -0.04 3.65 4.15 2k2qA12 THR 12 H 0.02 -0.07 0.20 -0.55 8.28 7.89 2k2qA12 THR 12 HA 0.01 0.32 0.90 -0.75 4.39 4.86 2k2qA12 THR 12 HB 0.01 -0.01 -0.02 -0.04 4.32 4.26 2k2qA12 THR 12 HG23 0.04 0.04 0.01 -0.04 1.22 1.27 2k2qA12 ASN 13 H 0.01 -0.07 0.20 -0.55 8.53 8.12 2k2qA12 ASN 13 HA -0.00 0.35 0.94 -0.75 4.76 5.29 2k2qA12 ASN 13 HB2 -0.01 0.15 -0.04 -0.04 2.88 2.95 2k2qA12 ASN 13 HB3 -0.00 -0.17 0.11 -0.04 2.79 2.69 2k2qA12 ASN 13 HD21 -0.01 0.13 0.06 -0.04 7.03 7.17 2k2qA12 ASN 13 HD22 -0.02 0.09 0.06 -0.04 7.74 7.83 2k2qA12 ALA 14 H -0.00 0.27 0.15 -0.55 8.40 8.27 2k2qA12 ALA 14 HA 0.00 0.14 0.37 -0.75 4.34 4.10 2k2qA12 ALA 14 HB3 -0.00 0.06 0.08 -0.04 1.41 1.51 2k2qA12 VAL 15 H -0.00 0.10 -0.15 -0.55 8.24 7.64 2k2qA12 VAL 15 HA 0.01 0.17 0.41 -0.75 4.13 3.97 2k2qA12 VAL 15 HB 0.00 -0.10 0.01 -0.04 2.12 2.00 2k2qA12 VAL 15 HG13 0.01 0.04 -0.11 -0.04 0.97 0.87 2k2qA12 VAL 15 HG23 -0.01 0.03 0.01 -0.04 0.95 0.95 2k2qA12 GLU 16 H 0.01 0.15 -0.35 -0.55 8.60 7.86 2k2qA12 GLU 16 HA 0.04 0.09 0.39 -0.75 4.29 4.05 2k2qA12 GLU 16 HB2 0.02 -0.15 0.19 -0.04 2.09 2.10 2k2qA12 GLU 16 HB3 0.03 0.13 0.07 -0.04 1.99 2.18 2k2qA12 GLU 16 HG2 0.04 -0.04 0.11 -0.04 2.34 2.40 2k2qA12 GLU 16 HG3 0.03 -0.05 0.14 -0.04 2.34 2.42 2k2qA12 SER 17 H 0.02 0.32 -0.52 -0.55 8.46 7.73 2k2qA12 SER 17 HA 0.02 0.09 0.48 -0.75 4.49 4.33 2k2qA12 SER 17 HB2 0.01 0.17 0.11 -0.04 3.95 4.20 2k2qA12 SER 17 HB3 0.01 -0.00 0.11 -0.04 3.93 4.01 2k2qA12 LYS 18 H 0.03 0.37 -0.31 -0.55 8.42 7.96 2k2qA12 LYS 18 HA 0.03 0.10 0.50 -0.75 4.32 4.20 2k2qA12 LYS 18 HB2 0.03 0.21 0.16 -0.04 1.87 2.24 2k2qA12 LYS 18 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 2k2qA12 LYS 18 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 2k2qA12 LYS 18 HG3 0.02 0.03 0.04 -0.04 1.46 1.50 2k2qA12 LYS 18 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 2k2qA12 LYS 18 HD3 0.02 -0.02 0.03 -0.04 1.68 1.66 2k2qA12 LYS 18 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2k2qA12 LYS 18 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2k2qA12 LEU 19 H 0.07 0.30 -0.51 -0.55 8.37 7.69 2k2qA12 LEU 19 HA 0.23 0.06 0.42 -0.75 4.35 4.31 2k2qA12 LEU 19 HB2 0.12 -0.03 0.12 -0.04 1.64 1.82 2k2qA12 LEU 19 HB3 0.09 0.20 0.12 -0.04 1.64 2.02 2k2qA12 LEU 19 HG 0.18 -0.11 0.03 -0.04 1.64 1.70 2k2qA12 LEU 19 HD13 0.20 0.00 -0.01 -0.04 0.93 1.08 2k2qA12 LEU 19 HD23 0.11 0.01 -0.05 -0.04 0.89 0.92 2k2qA12 ALA 20 H 0.06 0.34 -0.34 -0.55 8.40 7.92 2k2qA12 ALA 20 HA 0.06 -0.08 0.49 -0.75 4.34 4.05 2k2qA12 ALA 20 HB3 0.03 0.08 0.14 -0.04 1.41 1.62 2k2qA12 GLU 21 H 0.04 0.22 -0.29 -0.55 8.60 8.02 2k2qA12 GLU 21 HA 0.01 0.07 0.36 -0.75 4.29 3.97 2k2qA12 GLU 21 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 2k2qA12 GLU 21 HB3 0.01 0.14 0.18 -0.04 1.99 2.28 2k2qA12 GLU 21 HG2 -0.03 0.05 -0.45 -0.04 2.34 1.86 2k2qA12 GLU 21 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 2k2qA12 ILE 22 H 0.02 0.29 -0.23 -0.55 8.25 7.79 2k2qA12 ILE 22 HA -0.17 0.09 0.37 -0.75 4.18 3.72 2k2qA12 ILE 22 HB -0.02 0.01 0.13 -0.04 1.89 1.97 2k2qA12 ILE 22 HG12 -0.07 -0.01 0.01 -0.04 1.49 1.38 2k2qA12 ILE 22 HG13 0.00 0.21 0.12 -0.04 1.21 1.50 2k2qA12 ILE 22 HG23 -0.59 -0.02 -0.05 -0.04 0.93 0.24 2k2qA12 ILE 22 HD13 0.07 -0.03 -0.05 -0.04 0.88 0.83 2k2qA12 TRP 23 H 0.15 0.53 -0.07 -0.55 7.97 8.04 2k2qA12 TRP 23 HA -0.09 0.21 0.81 -0.75 4.62 4.80 2k2qA12 TRP 23 HB2 -0.41 -0.01 0.17 -0.04 3.23 2.94 2k2qA12 TRP 23 HB3 -0.46 -0.03 0.00 -0.04 3.23 2.70 2k2qA12 TRP 23 HD1 -0.12 0.14 0.10 -0.04 7.22 7.30 2k2qA12 TRP 23 HE1 0.07 -0.00 -0.06 -0.04 10.20 10.17 2k2qA12 TRP 23 HE3 -0.03 -0.02 -0.06 -0.04 7.59 7.44 2k2qA12 TRP 23 HZ2 0.26 -0.04 -0.19 -0.04 7.44 7.43 2k2qA12 TRP 23 HZ3 0.26 0.06 -0.06 -0.04 7.13 7.35 2k2qA12 TRP 23 HH2 0.54 0.04 -0.05 -0.04 7.19 7.68 2k2qA12 GLU 24 H 0.11 0.20 0.19 -0.55 8.60 8.55 2k2qA12 GLU 24 HA 0.08 -0.06 0.48 -0.75 4.29 4.04 2k2qA12 GLU 24 HB2 0.03 0.01 0.24 -0.04 2.09 2.33 2k2qA12 GLU 24 HB3 0.04 0.12 0.21 -0.04 1.99 2.32 2k2qA12 GLU 24 HG2 0.03 -0.04 0.10 -0.04 2.34 2.38 2k2qA12 GLU 24 HG3 0.02 0.32 0.09 -0.04 2.34 2.73 2k2qA12 ARG 25 H 0.04 0.97 0.05 -0.55 8.46 8.96 2k2qA12 ARG 25 HA 0.03 -0.03 0.32 -0.75 4.34 3.91 2k2qA12 ARG 25 HB2 0.02 -0.00 0.02 -0.04 1.90 1.89 2k2qA12 ARG 25 HB3 0.00 0.15 0.10 -0.04 1.80 2.01 2k2qA12 ARG 25 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 2k2qA12 ARG 25 HG3 0.01 0.04 0.13 -0.04 1.67 1.81 2k2qA12 ARG 25 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 2k2qA12 ARG 25 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 2k2qA12 VAL 26 H 0.04 0.12 -1.10 -0.55 8.24 6.75 2k2qA12 VAL 26 HA -0.01 0.16 0.86 -0.75 4.13 4.39 2k2qA12 VAL 26 HB -0.06 0.08 0.07 -0.04 2.12 2.17 2k2qA12 VAL 26 HG13 -0.06 -0.03 -0.03 -0.04 0.97 0.81 2k2qA12 VAL 26 HG23 -0.06 -0.00 -0.18 -0.04 0.95 0.67 2k2qA12 LEU 27 H 0.07 0.63 0.28 -0.55 8.37 8.81 2k2qA12 LEU 27 HA 0.04 0.18 0.76 -0.75 4.35 4.58 2k2qA12 LEU 27 HB2 0.23 -0.08 0.11 -0.04 1.64 1.86 2k2qA12 LEU 27 HB3 0.13 -0.03 0.04 -0.04 1.64 1.74 2k2qA12 LEU 27 HG 0.04 0.06 -0.02 -0.04 1.64 1.68 2k2qA12 LEU 27 HD13 0.10 0.04 0.12 -0.04 0.93 1.15 2k2qA12 LEU 27 HD23 0.15 0.02 0.06 -0.04 0.89 1.08 2k2qA12 GLY 28 H 0.14 0.13 0.21 -0.55 8.43 8.36 2k2qA12 GLY 28 HA2 0.25 0.15 0.59 -0.51 4.01 4.49 2k2qA12 GLY 28 HA3 0.20 -0.19 0.44 -0.51 4.01 3.95 2k2qA12 VAL 29 H 0.07 0.51 0.23 -0.55 8.24 8.51 2k2qA12 VAL 29 HA 0.04 -0.06 0.24 -0.75 4.13 3.60 2k2qA12 VAL 29 HB 0.03 0.16 0.07 -0.04 2.12 2.35 2k2qA12 VAL 29 HG13 0.02 -0.02 0.03 -0.04 0.97 0.97 2k2qA12 VAL 29 HG23 0.03 -0.02 -0.50 -0.04 0.95 0.42 2k2qA12 SER 30 H 0.07 -0.23 -0.16 -0.55 8.46 7.59 2k2qA12 SER 30 HA 0.05 0.27 0.86 -0.75 4.49 4.91 2k2qA12 SER 30 HB2 0.09 -0.13 -0.10 -0.04 3.95 3.76 2k2qA12 SER 30 HB3 0.07 0.17 0.03 -0.04 3.93 4.16 2k2qA12 GLY 31 H 0.05 -0.22 0.12 -0.55 8.43 7.83 2k2qA12 GLY 31 HA2 0.03 0.02 0.30 -0.51 4.01 3.85 2k2qA12 GLY 31 HA3 0.03 0.24 0.89 -0.51 4.01 4.65 2k2qA12 ILE 32 H 0.03 -0.15 0.13 -0.55 8.25 7.71 2k2qA12 ILE 32 HA 0.02 0.20 0.79 -0.75 4.18 4.44 2k2qA12 ILE 32 HB -0.05 -0.03 0.13 -0.04 1.89 1.89 2k2qA12 ILE 32 HG12 0.04 -0.17 0.07 -0.04 1.49 1.39 2k2qA12 ILE 32 HG13 -0.03 -0.04 -0.08 -0.04 1.21 1.03 2k2qA12 ILE 32 HG23 0.02 0.06 -0.11 -0.04 0.93 0.85 2k2qA12 ILE 32 HD13 -0.14 0.02 0.00 -0.04 0.88 0.72 2k2qA12 GLY 33 H -0.00 0.22 0.03 -0.55 8.43 8.13 2k2qA12 GLY 33 HA2 0.02 0.00 0.38 -0.51 4.01 3.90 2k2qA12 GLY 33 HA3 0.04 0.19 0.46 -0.51 4.01 4.19 2k2qA12 ILE 34 H 0.09 0.35 0.04 -0.55 8.25 8.18 2k2qA12 ILE 34 HA 0.02 0.04 0.58 -0.75 4.18 4.07 2k2qA12 ILE 34 HB 0.15 0.09 0.23 -0.04 1.89 2.32 2k2qA12 ILE 34 HG12 0.08 0.03 -0.01 -0.04 1.49 1.55 2k2qA12 ILE 34 HG13 0.08 -0.06 0.05 -0.04 1.21 1.23 2k2qA12 ILE 34 HG23 0.02 0.01 0.13 -0.04 0.93 1.04 2k2qA12 ILE 34 HD13 0.05 0.01 -0.03 -0.04 0.88 0.87 2k2qA12 LEU 35 H -0.01 0.51 -0.06 -0.55 8.37 8.27 2k2qA12 LEU 35 HA -0.07 0.16 0.67 -0.75 4.35 4.36 2k2qA12 LEU 35 HB2 0.03 -0.10 -0.27 -0.04 1.64 1.26 2k2qA12 LEU 35 HB3 -0.01 0.10 0.11 -0.04 1.64 1.80 2k2qA12 LEU 35 HG -0.10 0.10 0.03 -0.04 1.64 1.63 2k2qA12 LEU 35 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.86 2k2qA12 LEU 35 HD23 -0.06 0.01 0.08 -0.04 0.89 0.88 2k2qA12 ASP 36 H -0.04 -0.01 0.09 -0.55 8.40 7.90 2k2qA12 ASP 36 HA -0.06 0.08 0.49 -0.75 4.63 4.39 2k2qA12 ASP 36 HB2 -0.04 -0.05 -0.02 -0.04 2.71 2.56 2k2qA12 ASP 36 HB3 -0.04 0.23 -0.04 -0.04 2.70 2.81 2k2qA12 ASN 37 H -0.09 0.47 0.25 -0.55 8.53 8.61 2k2qA12 ASN 37 HA -0.06 0.28 0.47 -0.75 4.76 4.69 2k2qA12 ASN 37 HB2 -0.62 -0.19 0.16 -0.04 2.88 2.19 2k2qA12 ASN 37 HB3 -0.17 0.32 0.09 -0.04 2.79 2.98 2k2qA12 ASN 37 HD21 -0.10 0.04 0.02 -0.04 7.03 6.96 2k2qA12 ASN 37 HD22 -0.16 0.04 -0.02 -0.04 7.74 7.55 2k2qA12 PHE 38 H -0.23 0.23 0.09 -0.55 8.34 7.88 2k2qA12 PHE 38 HA -0.01 0.11 0.25 -0.75 4.62 4.22 2k2qA12 PHE 38 HB2 0.01 -0.01 -0.00 -0.04 3.15 3.10 2k2qA12 PHE 38 HB3 0.01 0.10 0.08 -0.04 3.06 3.21 2k2qA12 PHE 38 HD2 0.07 0.07 -0.10 -0.04 7.28 7.27 2k2qA12 PHE 38 HE2 0.07 0.01 -0.05 -0.04 7.38 7.37 2k2qA12 PHE 38 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.27 2k2qA12 PHE 39 H -0.46 -0.00 -0.35 -0.55 8.34 6.97 2k2qA12 PHE 39 HA -0.03 0.17 0.61 -0.75 4.62 4.62 2k2qA12 PHE 39 HB2 -0.07 0.00 0.02 -0.04 3.15 3.06 2k2qA12 PHE 39 HB3 -0.28 -0.09 0.10 -0.04 3.06 2.74 2k2qA12 PHE 39 HD2 -0.25 0.03 -0.04 -0.04 7.28 6.99 2k2qA12 PHE 39 HE2 -0.98 0.00 -0.09 -0.04 7.38 6.27 2k2qA12 PHE 39 HZ -0.95 -0.03 -0.13 -0.04 7.32 6.17 2k2qA12 GLN 40 H -0.06 -0.00 -0.03 -0.55 8.47 7.84 2k2qA12 GLN 40 HA -0.41 0.32 0.65 -0.75 4.36 4.16 2k2qA12 GLN 40 HB2 -0.05 -0.03 0.13 -0.04 2.15 2.16 2k2qA12 GLN 40 HB3 -0.08 -0.14 0.28 -0.04 2.02 2.03 2k2qA12 GLN 40 HG2 -0.09 -0.01 -0.11 -0.04 2.40 2.14 2k2qA12 GLN 40 HG3 -0.14 0.20 -0.12 -0.04 2.39 2.29 2k2qA12 GLN 40 HE21 -0.05 0.24 0.10 -0.04 6.97 7.22 2k2qA12 GLN 40 HE22 -0.00 0.02 0.09 -0.04 7.69 7.75 2k2qA12 ILE 41 H -0.22 0.45 0.46 -0.55 8.25 8.40 2k2qA12 ILE 41 HA -0.08 -0.01 0.34 -0.75 4.18 3.67 2k2qA12 ILE 41 HB -0.06 0.29 0.06 -0.04 1.89 2.13 2k2qA12 ILE 41 HG12 -0.02 -0.02 -0.08 -0.04 1.49 1.33 2k2qA12 ILE 41 HG13 -0.03 -0.03 -0.02 -0.04 1.21 1.09 2k2qA12 ILE 41 HG23 -0.04 -0.03 -0.39 -0.04 0.93 0.43 2k2qA12 ILE 41 HD13 -0.03 -0.02 0.05 -0.04 0.88 0.84 2k2qA12 GLY 42 H -0.15 0.28 0.20 -0.55 8.43 8.22 2k2qA12 GLY 42 HA2 0.00 -0.15 0.09 -0.51 4.01 3.44 2k2qA12 GLY 42 HA3 -0.03 0.23 0.86 -0.51 4.01 4.55 2k2qA12 GLY 43 H -0.18 0.28 0.29 -0.55 8.43 8.27 2k2qA12 GLY 43 HA2 -0.24 0.15 0.96 -0.51 4.01 4.37 2k2qA12 GLY 43 HA3 -0.14 0.22 0.44 -0.51 4.01 4.02 2k2qA12 HIS 44 H -0.47 0.27 0.18 -0.55 8.41 7.84 2k2qA12 HIS 44 HA -1.80 0.01 0.39 -0.75 4.63 2.47 2k2qA12 HIS 44 HB2 -0.12 -0.04 0.03 -0.04 3.26 3.08 2k2qA12 HIS 44 HB3 -0.34 0.04 0.08 -0.04 3.20 2.94 2k2qA12 HIS 44 HD2 -0.08 0.08 0.09 -0.04 6.97 7.02 2k2qA12 HIS 44 HE1 0.01 0.02 0.02 -0.04 7.75 7.75 2k2qA12 SER 45 H -0.46 0.01 -0.33 -0.55 8.46 7.13 2k2qA12 SER 45 HA -0.01 0.05 0.24 -0.75 4.49 4.02 2k2qA12 SER 45 HB2 0.69 0.08 -0.05 -0.04 3.95 4.63 2k2qA12 SER 45 HB3 0.35 0.03 0.08 -0.04 3.93 4.35 2k2qA12 LEU 46 H 0.41 0.11 0.09 -0.55 8.37 8.44 2k2qA12 LEU 46 HA 0.19 0.08 0.59 -0.75 4.35 4.46 2k2qA12 LEU 46 HB2 0.10 0.11 -0.24 -0.04 1.64 1.57 2k2qA12 LEU 46 HB3 0.07 -0.01 0.11 -0.04 1.64 1.77 2k2qA12 LEU 46 HG 0.03 -0.04 -0.13 -0.04 1.64 1.46 2k2qA12 LEU 46 HD13 0.07 -0.00 0.02 -0.04 0.93 0.98 2k2qA12 LEU 46 HD23 0.02 0.00 -0.01 -0.04 0.89 0.87 2k2qA12 LYS 47 H 0.15 0.32 0.16 -0.55 8.42 8.50 2k2qA12 LYS 47 HA -0.18 0.18 0.56 -0.75 4.32 4.12 2k2qA12 LYS 47 HB2 -0.94 0.15 -0.23 -0.04 1.87 0.82 2k2qA12 LYS 47 HB3 -1.10 -0.12 -0.02 -0.04 1.79 0.50 2k2qA12 LYS 47 HG2 -1.22 0.00 0.00 -0.04 1.46 0.20 2k2qA12 LYS 47 HG3 -0.44 -0.28 0.19 -0.04 1.46 0.89 2k2qA12 LYS 47 HD2 -0.30 0.05 0.25 -0.04 1.69 1.65 2k2qA12 LYS 47 HD3 -0.55 0.16 0.15 -0.04 1.68 1.40 2k2qA12 LYS 47 HE2 -0.38 -0.10 0.11 -0.04 2.99 2.58 2k2qA12 LYS 47 HE3 -0.22 -0.10 0.11 -0.04 2.99 2.73 2k2qA12 ALA 48 H -0.15 0.27 0.18 -0.55 8.40 8.16 2k2qA12 ALA 48 HA 0.02 0.14 0.50 -0.75 4.34 4.25 2k2qA12 ALA 48 HB3 -0.03 0.05 0.12 -0.04 1.41 1.50 2k2qA12 MET 49 H -0.13 0.11 -0.25 -0.55 8.47 7.66 2k2qA12 MET 49 HA 0.10 0.12 0.39 -0.75 4.52 4.37 2k2qA12 MET 49 HB2 -0.01 0.03 0.06 -0.04 2.15 2.19 2k2qA12 MET 49 HB3 0.36 0.03 -0.04 -0.04 2.03 2.33 2k2qA12 MET 49 HG2 0.32 -0.01 -0.02 -0.04 2.63 2.88 2k2qA12 MET 49 HG3 0.17 0.04 0.05 -0.04 2.56 2.79 2k2qA12 MET 49 HE3 0.19 0.01 -0.04 -0.04 2.10 2.22 2k2qA12 ALA 50 H 0.29 0.30 -0.57 -0.55 8.40 7.87 2k2qA12 ALA 50 HA 0.63 0.04 0.35 -0.75 4.34 4.60 2k2qA12 ALA 50 HB3 0.49 0.06 0.08 -0.04 1.41 2.00 2k2qA12 VAL 51 H 0.15 0.38 -0.33 -0.55 8.24 7.89 2k2qA12 VAL 51 HA 0.09 0.05 0.41 -0.75 4.13 3.93 2k2qA12 VAL 51 HB 0.05 0.07 0.09 -0.04 2.12 2.29 2k2qA12 VAL 51 HG13 0.02 -0.00 -0.02 -0.04 0.97 0.93 2k2qA12 VAL 51 HG23 0.06 0.02 0.10 -0.04 0.95 1.09 2k2qA12 ALA 52 H 0.09 0.24 -0.23 -0.55 8.40 7.95 2k2qA12 ALA 52 HA -0.02 0.04 0.33 -0.75 4.34 3.93 2k2qA12 ALA 52 HB3 0.10 0.10 0.08 -0.04 1.41 1.65 2k2qA12 ALA 53 H 0.10 0.24 -0.45 -0.55 8.40 7.75 2k2qA12 ALA 53 HA 0.04 0.12 0.34 -0.75 4.34 4.08 2k2qA12 ALA 53 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 2k2qA12 GLN 54 H 0.08 0.39 -0.13 -0.55 8.47 8.27 2k2qA12 GLN 54 HA 0.03 -0.06 0.38 -0.75 4.36 3.96 2k2qA12 GLN 54 HB2 0.04 0.17 0.17 -0.04 2.15 2.49 2k2qA12 GLN 54 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 2k2qA12 GLN 54 HG2 0.16 -0.02 0.01 -0.04 2.40 2.51 2k2qA12 GLN 54 HG3 0.14 0.07 0.02 -0.04 2.39 2.57 2k2qA12 GLN 54 HE21 0.16 0.06 0.01 -0.04 6.97 7.16 2k2qA12 GLN 54 HE22 0.17 0.02 0.02 -0.04 7.69 7.86 2k2qA12 VAL 55 H -0.07 0.48 -0.24 -0.55 8.24 7.86 2k2qA12 VAL 55 HA -0.28 0.05 0.53 -0.75 4.13 3.67 2k2qA12 VAL 55 HB -0.21 0.08 0.08 -0.04 2.12 2.04 2k2qA12 VAL 55 HG13 -0.21 -0.01 -0.03 -0.04 0.97 0.68 2k2qA12 VAL 55 HG23 -0.10 0.06 0.00 -0.04 0.95 0.87 2k2qA12 HIS 56 H -0.02 0.47 -0.17 -0.55 8.41 8.15 2k2qA12 HIS 56 HA -0.04 0.11 0.66 -0.75 4.63 4.60 2k2qA12 HIS 56 HB2 -0.02 0.18 0.17 -0.04 3.26 3.54 2k2qA12 HIS 56 HB3 -0.03 -0.02 0.16 -0.04 3.20 3.27 2k2qA12 HIS 56 HD2 0.01 0.07 0.03 -0.04 6.97 7.03 2k2qA12 HIS 56 HE1 -0.00 -0.05 -0.04 -0.04 7.75 7.61 2k2qA12 ARG 57 H -0.02 0.07 -0.58 -0.55 8.46 7.38 2k2qA12 ARG 57 HA 0.01 0.22 0.85 -0.75 4.34 4.67 2k2qA12 ARG 57 HB2 0.02 0.10 -0.06 -0.04 1.90 1.92 2k2qA12 ARG 57 HB3 0.02 -0.16 -0.10 -0.04 1.80 1.52 2k2qA12 ARG 57 HG2 0.02 -0.09 -0.07 -0.04 1.67 1.49 2k2qA12 ARG 57 HG3 0.02 -0.00 0.07 -0.04 1.67 1.71 2k2qA12 ARG 57 HD2 -0.00 0.05 0.12 -0.04 3.22 3.34 2k2qA12 ARG 57 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.11 2k2qA12 GLU 58 H -0.08 0.14 -0.25 -0.55 8.60 7.86 2k2qA12 GLU 58 HA -0.14 -0.00 0.32 -0.75 4.29 3.72 2k2qA12 GLU 58 HB2 -0.00 -0.04 -0.26 -0.04 2.09 1.75 2k2qA12 GLU 58 HB3 0.03 0.15 0.18 -0.04 1.99 2.30 2k2qA12 GLU 58 HG2 0.08 -0.00 0.10 -0.04 2.34 2.47 2k2qA12 GLU 58 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 2k2qA12 TYR 59 H -0.22 0.59 0.04 -0.55 8.29 8.15 2k2qA12 TYR 59 HA 0.03 -0.16 0.39 -0.75 4.56 4.07 2k2qA12 TYR 59 HB2 0.01 0.27 0.06 -0.04 3.06 3.36 2k2qA12 TYR 59 HB3 0.02 -0.08 0.02 -0.04 2.98 2.90 2k2qA12 TYR 59 HD2 0.01 0.00 -0.08 -0.04 7.15 7.05 2k2qA12 TYR 59 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 2k2qA12 GLN 60 H 0.13 0.03 0.02 -0.55 8.47 8.10 2k2qA12 GLN 60 HA 0.08 0.25 0.43 -0.75 4.36 4.37 2k2qA12 GLN 60 HB2 0.12 -0.04 -0.25 -0.04 2.15 1.94 2k2qA12 GLN 60 HB3 0.08 0.11 -0.29 -0.04 2.02 1.89 2k2qA12 GLN 60 HG2 0.06 0.08 -0.10 -0.04 2.40 2.40 2k2qA12 GLN 60 HG3 0.07 -0.01 -0.15 -0.04 2.39 2.25 2k2qA12 GLN 60 HE21 0.16 -0.01 -0.14 -0.04 6.97 6.94 2k2qA12 GLN 60 HE22 0.28 -0.02 -0.15 -0.04 7.69 7.76 2k2qA12 VAL 61 H 0.13 -0.04 -0.22 -0.55 8.24 7.56 2k2qA12 VAL 61 HA 0.05 -0.01 0.29 -0.75 4.13 3.71 2k2qA12 VAL 61 HB 0.04 0.12 0.17 -0.04 2.12 2.41 2k2qA12 VAL 61 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 2k2qA12 VAL 61 HG23 0.05 0.05 -0.27 -0.04 0.95 0.73 2k2qA12 GLU 62 H 0.05 0.61 0.23 -0.55 8.60 8.94 2k2qA12 GLU 62 HA 0.04 0.19 0.92 -0.75 4.29 4.68 2k2qA12 GLU 62 HB2 0.03 0.01 0.20 -0.04 2.09 2.29 2k2qA12 GLU 62 HB3 0.02 0.01 0.04 -0.04 1.99 2.02 2k2qA12 GLU 62 HG2 0.02 -0.03 -0.17 -0.04 2.34 2.12 2k2qA12 GLU 62 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 2k2qA12 LEU 63 H 0.04 0.14 0.15 -0.55 8.37 8.16 2k2qA12 LEU 63 HA 0.04 0.24 0.76 -0.75 4.35 4.64 2k2qA12 LEU 63 HB2 0.02 -0.00 0.20 -0.04 1.64 1.82 2k2qA12 LEU 63 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 2k2qA12 LEU 63 HG 0.02 -0.05 -0.01 -0.04 1.64 1.56 2k2qA12 LEU 63 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 2k2qA12 LEU 63 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 2k2qA12 PRO 64 HA 0.09 0.17 0.44 -0.51 4.44 4.64 2k2qA12 PRO 64 HB2 0.21 -0.19 0.08 -0.04 2.28 2.33 2k2qA12 PRO 64 HB3 0.28 0.06 -0.05 -0.04 2.02 2.27 2k2qA12 PRO 64 HG2 0.17 -0.17 0.07 -0.04 2.03 2.06 2k2qA12 PRO 64 HG3 0.23 0.08 -0.04 -0.04 2.03 2.26 2k2qA12 PRO 64 HD2 0.05 0.10 0.18 -0.04 3.68 3.97 2k2qA12 PRO 64 HD3 0.07 0.45 0.27 -0.04 3.65 4.41 2k2qA12 LEU 65 H 0.03 0.47 -0.05 -0.55 8.37 8.27 2k2qA12 LEU 65 HA -0.00 0.01 0.46 -0.75 4.35 4.07 2k2qA12 LEU 65 HB2 0.01 0.00 0.02 -0.04 1.64 1.63 2k2qA12 LEU 65 HB3 0.01 0.07 0.10 -0.04 1.64 1.77 2k2qA12 LEU 65 HG -0.01 0.02 -0.15 -0.04 1.64 1.46 2k2qA12 LEU 65 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.90 2k2qA12 LEU 65 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 2k2qA12 LYS 66 H -0.02 0.18 0.11 -0.55 8.42 8.13 2k2qA12 LYS 66 HA -0.04 -0.03 0.28 -0.75 4.32 3.78 2k2qA12 LYS 66 HB2 -0.02 -0.05 -0.14 -0.04 1.87 1.62 2k2qA12 LYS 66 HB3 -0.03 0.16 0.18 -0.04 1.79 2.06 2k2qA12 LYS 66 HG2 -0.03 0.02 -0.07 -0.04 1.46 1.34 2k2qA12 LYS 66 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.36 2k2qA12 LYS 66 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 2k2qA12 LYS 66 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.60 2k2qA12 LYS 66 HE2 -0.04 0.06 0.03 -0.04 2.99 3.00 2k2qA12 LYS 66 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 2k2qA12 VAL 67 H -0.07 -0.05 -0.17 -0.55 8.24 7.40 2k2qA12 VAL 67 HA -0.05 0.17 0.42 -0.75 4.13 3.91 2k2qA12 VAL 67 HB -0.03 0.34 -0.27 -0.04 2.12 2.12 2k2qA12 VAL 67 HG13 -0.07 -0.06 -0.30 -0.04 0.97 0.50 2k2qA12 VAL 67 HG23 -0.06 0.00 -0.12 -0.04 0.95 0.73 2k2qA12 LEU 68 H -0.17 0.05 -0.12 -0.55 8.37 7.59 2k2qA12 LEU 68 HA -0.18 0.12 0.41 -0.75 4.35 3.94 2k2qA12 LEU 68 HB2 -0.25 0.28 -0.20 -0.04 1.64 1.43 2k2qA12 LEU 68 HB3 -0.79 -0.15 -0.05 -0.04 1.64 0.61 2k2qA12 LEU 68 HG -0.36 0.01 -0.27 -0.04 1.64 0.98 2k2qA12 LEU 68 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2k2qA12 LEU 68 HD23 -0.21 0.00 -0.11 -0.04 0.89 0.53 2k2qA12 PHE 69 H -0.80 0.17 0.04 -0.55 8.34 7.20 2k2qA12 PHE 69 HA -0.92 0.12 0.33 -0.75 4.62 3.39 2k2qA12 PHE 69 HB2 -0.17 0.03 0.05 -0.04 3.15 3.02 2k2qA12 PHE 69 HB3 -0.30 -0.04 -0.05 -0.04 3.06 2.63 2k2qA12 PHE 69 HD2 -0.34 0.03 -0.05 -0.04 7.28 6.88 2k2qA12 PHE 69 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 2k2qA12 PHE 69 HZ 0.35 -0.08 0.02 -0.04 7.32 7.57 2k2qA12 ALA 70 H -0.03 0.16 -0.16 -0.55 8.40 7.83 2k2qA12 ALA 70 HA -0.09 0.10 0.46 -0.75 4.34 4.05 2k2qA12 ALA 70 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 2k2qA12 GLN 71 H -0.17 0.51 -0.64 -0.55 8.47 7.62 2k2qA12 GLN 71 HA -0.06 0.20 0.80 -0.75 4.36 4.54 2k2qA12 GLN 71 HB2 -0.11 0.06 -0.11 -0.04 2.15 1.95 2k2qA12 GLN 71 HB3 -0.06 0.06 -0.05 -0.04 2.02 1.92 2k2qA12 GLN 71 HG2 -0.07 -0.12 -0.42 -0.04 2.40 1.76 2k2qA12 GLN 71 HG3 -0.06 -0.00 -0.18 -0.04 2.39 2.11 2k2qA12 GLN 71 HE21 -0.04 0.58 0.34 -0.04 6.97 7.81 2k2qA12 GLN 71 HE22 -0.03 -0.01 0.10 -0.04 7.69 7.71 2k2qA12 PRO 72 HA -0.04 0.12 0.53 -0.51 4.44 4.54 2k2qA12 PRO 72 HB2 -0.02 0.02 0.03 -0.04 2.28 2.27 2k2qA12 PRO 72 HB3 -0.04 0.06 0.05 -0.04 2.02 2.05 2k2qA12 PRO 72 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.96 2k2qA12 PRO 72 HG3 -0.03 0.09 0.03 -0.04 2.03 2.07 2k2qA12 PRO 72 HD2 -0.04 0.08 0.20 -0.04 3.68 3.89 2k2qA12 PRO 72 HD3 -0.05 0.22 0.09 -0.04 3.65 3.88 2k2qA12 THR 73 H -0.03 0.18 -0.23 -0.55 8.28 7.65 2k2qA12 THR 73 HA 0.00 0.11 0.91 -0.75 4.39 4.66 2k2qA12 THR 73 HB -0.00 0.01 -0.03 -0.04 4.32 4.26 2k2qA12 THR 73 HG23 0.00 -0.03 -0.00 -0.04 1.22 1.15 2k2qA12 ILE 74 H 0.01 0.08 0.15 -0.55 8.25 7.94 2k2qA12 ILE 74 HA -0.00 0.34 0.80 -0.75 4.18 4.56 2k2qA12 ILE 74 HB 0.03 -0.11 0.11 -0.04 1.89 1.88 2k2qA12 ILE 74 HG12 0.06 0.04 -0.04 -0.04 1.49 1.50 2k2qA12 ILE 74 HG13 -0.00 0.14 -0.26 -0.04 1.21 1.05 2k2qA12 ILE 74 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 2k2qA12 ILE 74 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 2k2qA12 LYS 75 H 0.01 0.05 0.14 -0.55 8.42 8.06 2k2qA12 LYS 75 HA -0.01 0.10 0.31 -0.75 4.32 3.97 2k2qA12 LYS 75 HB2 -0.02 0.13 0.04 -0.04 1.87 1.97 2k2qA12 LYS 75 HB3 -0.00 -0.13 0.12 -0.04 1.79 1.73 2k2qA12 LYS 75 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 2k2qA12 LYS 75 HG3 0.00 -0.16 0.06 -0.04 1.46 1.32 2k2qA12 LYS 75 HD2 -0.01 0.06 -0.12 -0.04 1.69 1.59 2k2qA12 LYS 75 HD3 -0.02 0.08 -0.47 -0.04 1.68 1.22 2k2qA12 LYS 75 HE2 -0.02 -0.09 -0.05 -0.04 2.99 2.79 2k2qA12 LYS 75 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.90 2k2qA12 ALA 76 H 0.00 -0.01 -0.60 -0.55 8.40 7.24 2k2qA12 ALA 76 HA -0.00 0.14 0.32 -0.75 4.34 4.04 2k2qA12 ALA 76 HB3 0.03 0.04 -0.07 -0.04 1.41 1.36 2k2qA12 LEU 77 H 0.03 0.22 -0.55 -0.55 8.37 7.52 2k2qA12 LEU 77 HA 0.28 0.25 0.88 -0.75 4.35 5.01 2k2qA12 LEU 77 HB2 0.02 0.04 0.04 -0.04 1.64 1.69 2k2qA12 LEU 77 HB3 0.03 0.07 -0.01 -0.04 1.64 1.69 2k2qA12 LEU 77 HG 0.04 -0.15 -0.47 -0.04 1.64 1.02 2k2qA12 LEU 77 HD13 -0.03 0.02 -0.22 -0.04 0.93 0.66 2k2qA12 LEU 77 HD23 0.01 0.04 -0.09 -0.04 0.89 0.81 2k2qA12 ALA 78 H 0.02 0.53 0.14 -0.55 8.40 8.55 2k2qA12 ALA 78 HA 0.03 0.11 0.29 -0.75 4.34 4.01 2k2qA12 ALA 78 HB3 0.02 -0.03 -0.02 -0.04 1.41 1.33 2k2qA12 GLN 79 H -0.08 0.12 -0.77 -0.55 8.47 7.19 2k2qA12 GLN 79 HA -0.11 0.08 0.54 -0.75 4.36 4.12 2k2qA12 GLN 79 HB2 -0.24 -0.02 0.09 -0.04 2.15 1.94 2k2qA12 GLN 79 HB3 -0.15 -0.00 0.05 -0.04 2.02 1.88 2k2qA12 GLN 79 HG2 -0.31 -0.03 -0.32 -0.04 2.40 1.70 2k2qA12 GLN 79 HG3 -1.04 0.03 -0.34 -0.04 2.39 0.99 2k2qA12 GLN 79 HE21 -0.61 0.05 -0.07 -0.04 6.97 6.30 2k2qA12 GLN 79 HE22 -0.14 -0.06 -0.03 -0.04 7.69 7.42 2k2qA12 TYR 80 H 0.01 0.26 -0.58 -0.55 8.29 7.43 2k2qA12 TYR 80 HA -0.03 0.17 0.78 -0.75 4.56 4.73 2k2qA12 TYR 80 HB2 -0.08 0.15 0.18 -0.04 3.06 3.28 2k2qA12 TYR 80 HB3 -0.07 0.01 0.13 -0.04 2.98 3.00 2k2qA12 TYR 80 HD2 -0.04 0.04 0.03 -0.04 7.15 7.14 2k2qA12 TYR 80 HE2 -0.02 0.12 0.04 -0.04 6.85 6.95 2k2qA12 VAL 81 H 0.06 0.25 0.06 -0.55 8.24 8.05 2k2qA12 VAL 81 HA 0.01 0.14 0.87 -0.75 4.13 4.40 2k2qA12 VAL 81 HB -0.19 0.04 0.15 -0.04 2.12 2.07 2k2qA12 VAL 81 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.93 2k2qA12 VAL 81 HG23 0.03 0.01 -0.17 -0.04 0.95 0.77 2k2qA12 ALA 82 H 0.03 0.21 -0.04 -0.55 8.40 8.05 2k2qA12 ALA 82 HA 0.04 0.20 0.42 -0.75 4.34 4.24 2k2qA12 ALA 82 HB3 0.06 0.01 0.03 -0.04 1.41 1.47