============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 7 0.900 -43.415 15.218 -18.537 -99.200 -91.000 PHE 8 1.000 -39.264 22.316 -20.766 -99.200 -91.000 TRP 32 1.040 -47.467 50.515 -11.634 -99.200 -91.000 TRP6 32 1.020 -45.265 50.790 -10.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxyU1 GLY 16 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 3kxyU1 GLY 16 HA3 0.00 -0.04 0.18 -0.51 4.01 3.64 3kxyU1 THR 17 H 0.00 0.08 0.09 -0.55 8.28 7.91 3kxyU1 THR 17 HA 0.00 0.10 0.67 -0.75 4.39 4.41 3kxyU1 THR 17 HB 0.01 0.05 0.05 -0.04 4.32 4.38 3kxyU1 THR 17 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 3kxyU1 GLU 18 H 0.01 0.10 0.17 -0.55 8.60 8.33 3kxyU1 GLU 18 HA 0.00 0.10 0.63 -0.75 4.29 4.27 3kxyU1 GLU 18 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 3kxyU1 GLU 18 HB3 0.00 0.02 0.08 -0.04 1.99 2.06 3kxyU1 GLU 18 HG2 0.01 -0.04 0.11 -0.04 2.34 2.37 3kxyU1 GLU 18 HG3 0.01 0.03 -0.15 -0.04 2.34 2.18 3kxyU1 ALA 19 H 0.01 0.07 0.18 -0.55 8.40 8.11 3kxyU1 ALA 19 HA 0.01 0.10 0.58 -0.75 4.34 4.28 3kxyU1 ALA 19 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 3kxyU1 VAL 20 H 0.02 0.17 0.15 -0.55 8.24 8.02 3kxyU1 VAL 20 HA 0.02 0.35 1.15 -0.75 4.13 4.90 3kxyU1 VAL 20 HB 0.03 -0.05 0.20 -0.04 2.12 2.25 3kxyU1 VAL 20 HG13 0.05 0.01 -0.04 -0.04 0.97 0.95 3kxyU1 VAL 20 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 3kxyU1 GLY 21 H 0.03 0.44 0.19 -0.55 8.43 8.55 3kxyU1 GLY 21 HA2 0.07 0.08 0.57 -0.51 4.01 4.22 3kxyU1 GLY 21 HA3 0.05 -0.01 0.34 -0.51 4.01 3.88 3kxyU1 HIS 22 H 0.15 0.24 0.18 -0.55 8.41 8.43 3kxyU1 HIS 22 HA 0.07 0.30 0.77 -0.75 4.63 5.01 3kxyU1 HIS 22 HB2 0.03 0.11 -0.17 -0.04 3.26 3.18 3kxyU1 HIS 22 HB3 0.04 -0.03 0.04 -0.04 3.20 3.20 3kxyU1 HIS 22 HD2 0.00 -0.02 -0.19 -0.04 6.97 6.72 3kxyU1 HIS 22 HE1 -0.00 0.07 -0.18 -0.04 7.75 7.60 3kxyU1 PHE 23 H -0.34 0.66 0.13 -0.55 8.34 8.24 3kxyU1 PHE 23 HA -0.07 0.07 0.78 -0.75 4.62 4.64 3kxyU1 PHE 23 HB2 -0.04 0.04 -0.20 -0.04 3.15 2.92 3kxyU1 PHE 23 HB3 -0.09 0.05 -0.02 -0.04 3.06 2.96 3kxyU1 PHE 23 HD2 -0.04 0.02 -0.03 -0.04 7.28 7.19 3kxyU1 PHE 23 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 3kxyU1 PHE 23 HZ -0.02 0.00 -0.03 -0.04 7.32 7.23 3kxyU1 GLU 24 H -0.37 0.17 0.11 -0.55 8.60 7.96 3kxyU1 GLU 24 HA -0.27 0.03 0.34 -0.75 4.29 3.64 3kxyU1 GLU 24 HB2 -0.50 0.18 -0.08 -0.04 2.09 1.65 3kxyU1 GLU 24 HB3 -0.29 0.03 0.18 -0.04 1.99 1.86 3kxyU1 GLU 24 HG2 -1.65 -0.09 -0.10 -0.04 2.34 0.47 3kxyU1 GLU 24 HG3 -0.88 0.04 -0.05 -0.04 2.34 1.40 3kxyU1 GLY 25 H -0.26 0.02 -0.16 -0.55 8.43 7.48 3kxyU1 GLY 25 HA2 0.10 -0.01 0.23 -0.51 4.01 3.82 3kxyU1 GLY 25 HA3 -0.03 0.11 0.39 -0.51 4.01 3.97 3kxyU1 ARG 26 H -0.41 0.12 -0.45 -0.55 8.46 7.17 3kxyU1 ARG 26 HA -0.04 0.14 0.90 -0.75 4.34 4.60 3kxyU1 ARG 26 HB2 0.01 0.07 0.03 -0.04 1.90 1.97 3kxyU1 ARG 26 HB3 0.00 0.04 0.02 -0.04 1.80 1.82 3kxyU1 ARG 26 HG2 -0.01 -0.01 -0.08 -0.04 1.67 1.53 3kxyU1 ARG 26 HG3 -0.05 0.12 -0.36 -0.04 1.67 1.33 3kxyU1 ARG 26 HD2 0.09 0.02 -0.02 -0.04 3.22 3.27 3kxyU1 ARG 26 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 3kxyU1 SER 27 H 0.02 0.13 0.12 -0.55 8.46 8.17 3kxyU1 SER 27 HA 0.08 0.21 0.68 -0.75 4.49 4.71 3kxyU1 SER 27 HB2 0.05 0.06 0.05 -0.04 3.95 4.07 3kxyU1 SER 27 HB3 0.07 -0.02 0.08 -0.04 3.93 4.02 3kxyU1 VAL 28 H 0.05 0.58 0.11 -0.55 8.24 8.42 3kxyU1 VAL 28 HA 0.01 0.20 0.89 -0.75 4.13 4.48 3kxyU1 VAL 28 HB 0.02 -0.17 -0.12 -0.04 2.12 1.81 3kxyU1 VAL 28 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 3kxyU1 VAL 28 HG23 0.03 0.04 -0.42 -0.04 0.95 0.57 3kxyU1 THR 29 H 0.00 0.29 0.15 -0.55 8.28 8.17 3kxyU1 THR 29 HA 0.01 0.14 0.70 -0.75 4.39 4.48 3kxyU1 THR 29 HB 0.00 0.05 0.13 -0.04 4.32 4.46 3kxyU1 THR 29 HG23 0.01 0.04 -0.12 -0.04 1.22 1.11 3kxyU1 ARG 30 H -0.00 0.12 0.14 -0.55 8.46 8.16 3kxyU1 ARG 30 HA -0.01 0.06 0.50 -0.75 4.34 4.13 3kxyU1 ARG 30 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.96 3kxyU1 ARG 30 HB3 -0.00 -0.00 0.03 -0.04 1.80 1.78 3kxyU1 ARG 30 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.59 3kxyU1 ARG 30 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.62 3kxyU1 ARG 30 HD2 -0.02 0.02 0.07 -0.04 3.22 3.24 3kxyU1 ARG 30 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.16 3kxyU1 ALA 31 H -0.01 0.22 0.18 -0.55 8.40 8.24 3kxyU1 ALA 31 HA -0.01 0.11 0.80 -0.75 4.34 4.49 3kxyU1 ALA 31 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.38 3kxyU1 ALA 32 H -0.00 0.12 0.12 -0.55 8.40 8.08 3kxyU1 ALA 32 HA -0.01 0.03 0.42 -0.75 4.34 4.03 3kxyU1 ALA 32 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 3kxyU1 VAL 33 H -0.01 0.11 0.10 -0.55 8.24 7.89 3kxyU1 VAL 33 HA -0.01 0.18 0.53 -0.75 4.13 4.08 3kxyU1 VAL 33 HB -0.01 -0.05 0.19 -0.04 2.12 2.21 3kxyU1 VAL 33 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.82 3kxyU1 VAL 33 HG23 -0.01 0.00 0.05 -0.04 0.95 0.95 3kxyU1 ARG 34 H -0.01 0.41 0.03 -0.55 8.46 8.34 3kxyU1 ARG 34 HA -0.00 -0.00 0.53 -0.75 4.34 4.11 3kxyU1 ARG 34 HB2 -0.00 -0.01 0.07 -0.04 1.90 1.92 3kxyU1 ARG 34 HB3 -0.00 0.02 0.15 -0.04 1.80 1.93 3kxyU1 ARG 34 HG2 0.00 0.00 -0.06 -0.04 1.67 1.58 3kxyU1 ARG 34 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.60 3kxyU1 ARG 34 HD2 -0.00 -0.00 -0.06 -0.04 3.22 3.12 3kxyU1 ARG 34 HD3 -0.01 0.02 -0.54 -0.04 3.22 2.65 3kxyU1 GLY 35 H -0.00 0.24 0.27 -0.55 8.43 8.39 3kxyU1 GLY 35 HA2 -0.02 0.08 0.54 -0.51 4.01 4.11 3kxyU1 GLY 35 HA3 -0.02 0.06 0.23 -0.51 4.01 3.77 3kxyU1 GLU 36 H -0.03 0.22 0.15 -0.55 8.60 8.39 3kxyU1 GLU 36 HA -0.00 0.18 0.82 -0.75 4.29 4.54 3kxyU1 GLU 36 HB2 0.01 -0.02 0.08 -0.04 2.09 2.13 3kxyU1 GLU 36 HB3 0.01 0.05 -0.07 -0.04 1.99 1.95 3kxyU1 GLU 36 HG2 -0.07 -0.06 -0.05 -0.04 2.34 2.12 3kxyU1 GLU 36 HG3 -0.10 0.08 -0.18 -0.04 2.34 2.10 3kxyU1 ASP 37 H 0.00 0.17 0.11 -0.55 8.40 8.13 3kxyU1 ASP 37 HA -0.02 0.01 0.42 -0.75 4.63 4.28 3kxyU1 ASP 37 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 3kxyU1 ASP 37 HB3 0.01 0.06 0.20 -0.04 2.70 2.93 3kxyU1 ARG 38 H -0.05 0.18 0.31 -0.55 8.46 8.34 3kxyU1 ARG 38 HA -0.12 0.20 0.79 -0.75 4.34 4.45 3kxyU1 ARG 38 HB2 -0.08 0.02 0.07 -0.04 1.90 1.87 3kxyU1 ARG 38 HB3 -0.12 0.02 0.16 -0.04 1.80 1.82 3kxyU1 ARG 38 HG2 -0.20 0.02 -0.15 -0.04 1.67 1.31 3kxyU1 ARG 38 HG3 -0.11 0.07 -0.59 -0.04 1.67 1.01 3kxyU1 ARG 38 HD2 -0.09 -0.07 -0.02 -0.04 3.22 2.99 3kxyU1 ARG 38 HD3 -0.07 0.02 0.03 -0.04 3.22 3.15 3kxyU1 SER 39 H -0.04 -0.04 0.08 -0.55 8.46 7.92 3kxyU1 SER 39 HA -0.03 0.31 0.88 -0.75 4.49 4.89 3kxyU1 SER 39 HB2 -0.03 0.05 -0.02 -0.04 3.95 3.91 3kxyU1 SER 39 HB3 -0.02 -0.06 0.05 -0.04 3.93 3.86 3kxyU1 SER 40 H -0.03 0.08 -0.09 -0.55 8.46 7.87 3kxyU1 SER 40 HA -0.01 0.33 0.98 -0.75 4.49 5.04 3kxyU1 SER 40 HB2 -0.00 0.15 -0.05 -0.04 3.95 4.01 3kxyU1 SER 40 HB3 -0.00 -0.06 0.04 -0.04 3.93 3.86 3kxyU1 VAL 41 H 0.00 0.22 0.17 -0.55 8.24 8.08 3kxyU1 VAL 41 HA 0.01 0.21 0.61 -0.75 4.13 4.20 3kxyU1 VAL 41 HB 0.01 0.04 0.00 -0.04 2.12 2.14 3kxyU1 VAL 41 HG13 0.00 0.05 -0.01 -0.04 0.97 0.97 3kxyU1 VAL 41 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 3kxyU1 ALA 42 H 0.01 0.09 0.04 -0.55 8.40 8.00 3kxyU1 ALA 42 HA 0.03 0.14 0.52 -0.75 4.34 4.28 3kxyU1 ALA 42 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 3kxyU1 GLY 43 H 0.02 -0.01 -0.23 -0.55 8.43 7.67 3kxyU1 GLY 43 HA2 0.06 0.10 0.38 -0.51 4.01 4.04 3kxyU1 GLY 43 HA3 0.02 0.02 0.22 -0.51 4.01 3.76 3kxyU1 LEU 44 H 0.03 0.15 -0.55 -0.55 8.37 7.46 3kxyU1 LEU 44 HA 0.07 0.14 0.57 -0.75 4.35 4.38 3kxyU1 LEU 44 HB2 0.02 0.03 0.16 -0.04 1.64 1.81 3kxyU1 LEU 44 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.60 3kxyU1 LEU 44 HG -0.05 0.01 -0.02 -0.04 1.64 1.53 3kxyU1 LEU 44 HD13 -0.03 0.00 -0.07 -0.04 0.93 0.79 3kxyU1 LEU 44 HD23 -0.17 0.01 -0.00 -0.04 0.89 0.68 3kxyU1 ALA 45 H 0.06 0.63 0.04 -0.55 8.40 8.58 3kxyU1 ALA 45 HA 0.09 0.02 0.42 -0.75 4.34 4.11 3kxyU1 ALA 45 HB3 0.04 0.00 0.18 -0.04 1.41 1.59 3kxyU1 ARG 46 H 0.09 0.60 -0.19 -0.55 8.46 8.40 3kxyU1 ARG 46 HA 0.04 0.04 0.49 -0.75 4.34 4.16 3kxyU1 ARG 46 HB2 0.05 -0.04 0.09 -0.04 1.90 1.96 3kxyU1 ARG 46 HB3 0.08 0.07 0.05 -0.04 1.80 1.97 3kxyU1 ARG 46 HG2 0.05 0.02 -0.09 -0.04 1.67 1.61 3kxyU1 ARG 46 HG3 0.02 -0.02 0.08 -0.04 1.67 1.72 3kxyU1 ARG 46 HD2 0.03 0.00 -0.01 -0.04 3.22 3.19 3kxyU1 ARG 46 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 3kxyU1 TRP 47 H 0.28 0.26 -0.47 -0.55 7.97 7.49 3kxyU1 TRP 47 HA -0.00 0.05 0.57 -0.75 4.62 4.48 3kxyU1 TRP 47 HB2 -0.00 0.12 0.20 -0.04 3.23 3.51 3kxyU1 TRP 47 HB3 -0.00 0.10 0.24 -0.04 3.23 3.52 3kxyU1 TRP 47 HD1 -0.00 -0.03 0.03 -0.04 7.22 7.18 3kxyU1 TRP 47 HE1 -0.00 -0.02 -0.02 -0.04 10.20 10.12 3kxyU1 TRP 47 HE3 -0.00 0.06 -0.25 -0.04 7.59 7.37 3kxyU1 TRP 47 HZ2 -0.00 -0.00 -0.03 -0.04 7.44 7.36 3kxyU1 TRP 47 HZ3 -0.00 -0.01 -0.07 -0.04 7.13 7.01 3kxyU1 TRP 47 HH2 -0.00 0.01 -0.04 -0.04 7.19 7.11 3kxyU1 LEU 48 H 0.27 0.50 -0.08 -0.55 8.37 8.51 3kxyU1 LEU 48 HA -0.06 0.05 0.43 -0.75 4.35 4.01 3kxyU1 LEU 48 HB2 0.10 0.14 0.20 -0.04 1.64 2.03 3kxyU1 LEU 48 HB3 0.07 -0.04 0.01 -0.04 1.64 1.64 3kxyU1 LEU 48 HG 0.34 0.20 0.02 -0.04 1.64 2.17 3kxyU1 LEU 48 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.90 3kxyU1 LEU 48 HD23 0.41 -0.01 -0.03 -0.04 0.89 1.22 3kxyU1 ALA 49 H -0.01 0.36 -0.16 -0.55 8.40 8.05 3kxyU1 ALA 49 HA -0.05 0.01 0.39 -0.75 4.34 3.93 3kxyU1 ALA 49 HB3 -0.02 0.04 0.09 -0.04 1.41 1.47 3kxyU1 ARG 50 H -0.21 0.27 -0.56 -0.55 8.46 7.40 3kxyU1 ARG 50 HA -0.14 0.10 0.59 -0.75 4.34 4.13 3kxyU1 ARG 50 HB2 -0.32 0.14 0.11 -0.04 1.90 1.79 3kxyU1 ARG 50 HB3 -0.21 -0.04 0.08 -0.04 1.80 1.59 3kxyU1 ARG 50 HG2 -0.08 -0.03 0.01 -0.04 1.67 1.53 3kxyU1 ARG 50 HG3 -0.08 0.12 0.04 -0.04 1.67 1.71 3kxyU1 ARG 50 HD2 -0.08 -0.02 0.03 -0.04 3.22 3.11 3kxyU1 ARG 50 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.11 3kxyU1 ASN 51 H -0.38 0.30 -0.21 -0.55 8.53 7.70 3kxyU1 ASN 51 HA -0.25 0.20 0.99 -0.75 4.76 4.95 3kxyU1 ASN 51 HB2 -0.95 0.04 0.06 -0.04 2.88 1.99 3kxyU1 ASN 51 HB3 -0.38 -0.05 0.07 -0.04 2.79 2.39 3kxyU1 ASN 51 HD21 -0.34 -0.04 -0.03 -0.04 7.03 6.57 3kxyU1 ASN 51 HD22 -0.86 -0.03 -0.03 -0.04 7.74 6.79 3kxyU1 VAL 52 H -0.17 0.47 0.05 -0.55 8.24 8.03 3kxyU1 VAL 52 HA -0.07 0.21 0.70 -0.75 4.13 4.22 3kxyU1 VAL 52 HB -0.02 -0.03 0.06 -0.04 2.12 2.08 3kxyU1 VAL 52 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.71 3kxyU1 VAL 52 HG23 -0.03 0.09 0.01 -0.04 0.95 0.97 3kxyU1 GLU 59 HA 0.02 -0.00 0.25 -0.75 4.29 3.81 3kxyU1 GLU 59 HB2 0.02 0.06 0.07 -0.04 2.09 2.19 3kxyU1 GLU 59 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 3kxyU1 GLU 59 HG2 0.01 -0.01 -0.19 -0.04 2.34 2.12 3kxyU1 GLU 59 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.26 3kxyU1 GLN 60 H 0.01 0.27 0.15 -0.55 8.47 8.36 3kxyU1 GLN 60 HA 0.01 0.11 0.61 -0.75 4.36 4.33 3kxyU1 GLN 60 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 3kxyU1 GLN 60 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 3kxyU1 GLN 60 HG2 0.01 -0.03 0.04 -0.04 2.40 2.37 3kxyU1 GLN 60 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 3kxyU1 GLN 60 HE21 0.01 0.05 0.06 -0.04 6.97 7.05 3kxyU1 GLN 60 HE22 0.01 0.01 0.06 -0.04 7.69 7.72 3kxyU1 ALA 61 H 0.01 0.19 -0.03 -0.55 8.40 8.03 3kxyU1 ALA 61 HA 0.01 0.16 0.61 -0.75 4.34 4.37 3kxyU1 ALA 61 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 3kxyU1 LEU 62 H 0.02 0.11 -0.31 -0.55 8.37 7.63 3kxyU1 LEU 62 HA 0.01 0.14 0.53 -0.75 4.35 4.28 3kxyU1 LEU 62 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 3kxyU1 LEU 62 HB3 0.02 0.08 0.03 -0.04 1.64 1.73 3kxyU1 LEU 62 HG 0.02 0.03 0.01 -0.04 1.64 1.66 3kxyU1 LEU 62 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 3kxyU1 LEU 62 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 3kxyU1 GLN 63 H 0.01 0.33 -0.28 -0.55 8.47 7.98 3kxyU1 GLN 63 HA 0.01 -0.00 0.43 -0.75 4.36 4.04 3kxyU1 GLN 63 HB2 0.01 0.05 0.15 -0.04 2.15 2.32 3kxyU1 GLN 63 HB3 0.01 0.10 0.17 -0.04 2.02 2.26 3kxyU1 GLN 63 HG2 0.00 -0.00 -0.00 -0.04 2.40 2.36 3kxyU1 GLN 63 HG3 0.00 0.04 -0.28 -0.04 2.39 2.11 3kxyU1 GLN 63 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 3kxyU1 GLN 63 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 3kxyU1 ARG 64 H 0.01 0.25 -0.43 -0.55 8.46 7.73 3kxyU1 ARG 64 HA 0.00 0.06 0.45 -0.75 4.34 4.10 3kxyU1 ARG 64 HB2 0.00 0.03 0.03 -0.04 1.90 1.93 3kxyU1 ARG 64 HB3 0.00 0.32 0.13 -0.04 1.80 2.21 3kxyU1 ARG 64 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 3kxyU1 ARG 64 HG3 0.01 0.16 0.14 -0.04 1.67 1.93 3kxyU1 ARG 64 HD2 0.01 -0.02 0.08 -0.04 3.22 3.24 3kxyU1 ARG 64 HD3 0.00 -0.00 0.03 -0.04 3.22 3.22 3kxyU1 LEU 65 H 0.01 0.19 -0.34 -0.55 8.37 7.68 3kxyU1 LEU 65 HA 0.00 0.10 0.38 -0.75 4.35 4.08 3kxyU1 LEU 65 HB2 0.01 0.03 0.11 -0.04 1.64 1.74 3kxyU1 LEU 65 HB3 0.00 0.01 -0.02 -0.04 1.64 1.59 3kxyU1 LEU 65 HG 0.00 -0.01 -0.02 -0.04 1.64 1.58 3kxyU1 LEU 65 HD13 0.01 0.10 -0.05 -0.04 0.93 0.94 3kxyU1 LEU 65 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 3kxyU1 ALA 66 H 0.00 0.38 -0.27 -0.55 8.40 7.96 3kxyU1 ALA 66 HA -0.01 0.10 0.49 -0.75 4.34 4.16 3kxyU1 ALA 66 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 3kxyU1 ASP 67 H -0.00 0.30 -0.23 -0.55 8.40 7.92 3kxyU1 ASP 67 HA -0.00 0.12 0.64 -0.75 4.63 4.63 3kxyU1 ASP 67 HB2 -0.00 0.06 0.12 -0.04 2.71 2.85 3kxyU1 ASP 67 HB3 -0.00 -0.04 0.10 -0.04 2.70 2.72 3kxyU1 GLY 68 H -0.00 0.16 -0.55 -0.55 8.43 7.50 3kxyU1 GLY 68 HA2 -0.00 0.06 0.22 -0.51 4.01 3.78 3kxyU1 GLY 68 HA3 -0.00 0.13 0.61 -0.51 4.01 4.24 3kxyU1 ASP 69 H -0.00 0.06 -0.33 -0.55 8.40 7.58 3kxyU1 ASP 69 HA -0.00 0.07 0.55 -0.75 4.63 4.49 3kxyU1 ASP 69 HB2 -0.00 -0.00 0.04 -0.04 2.71 2.71 3kxyU1 ASP 69 HB3 0.00 -0.04 0.20 -0.04 2.70 2.82 3kxyU1 GLY 70 H 0.00 0.28 0.16 -0.55 8.43 8.33 3kxyU1 GLY 70 HA2 0.00 0.14 0.75 -0.51 4.01 4.39 3kxyU1 GLY 70 HA3 0.00 0.02 0.20 -0.51 4.01 3.72 3kxyU1 THR 71 H 0.00 0.09 0.08 -0.55 8.28 7.90 3kxyU1 THR 71 HA 0.00 0.08 0.41 -0.75 4.39 4.13 3kxyU1 THR 71 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 3kxyU1 THR 71 HG23 0.00 0.06 -0.13 -0.04 1.22 1.11 3kxyU1 PRO 72 HA 0.00 0.12 0.49 -0.51 4.44 4.54 3kxyU1 PRO 72 HB2 0.00 -0.17 0.05 -0.04 2.28 2.12 3kxyU1 PRO 72 HB3 0.00 0.05 0.16 -0.04 2.02 2.19 3kxyU1 PRO 72 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 3kxyU1 PRO 72 HG3 0.00 0.13 0.12 -0.04 2.03 2.25 3kxyU1 PRO 72 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 3kxyU1 PRO 72 HD3 0.00 0.28 0.28 -0.04 3.65 4.17 3kxyU1 LEU 73 H 0.00 0.17 0.18 -0.55 8.37 8.17 3kxyU1 LEU 73 HA 0.00 0.15 0.47 -0.75 4.35 4.22 3kxyU1 LEU 73 HB2 0.00 -0.02 0.10 -0.04 1.64 1.67 3kxyU1 LEU 73 HB3 0.00 0.05 0.07 -0.04 1.64 1.72 3kxyU1 LEU 73 HG 0.00 -0.01 0.07 -0.04 1.64 1.66 3kxyU1 LEU 73 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 3kxyU1 LEU 73 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 3kxyU1 GLU 74 H 0.00 0.00 -0.27 -0.55 8.60 7.79 3kxyU1 GLU 74 HA 0.00 0.12 0.43 -0.75 4.29 4.09 3kxyU1 GLU 74 HB2 0.00 -0.04 0.03 -0.04 2.09 2.04 3kxyU1 GLU 74 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 3kxyU1 GLU 74 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 3kxyU1 GLU 74 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 3kxyU1 ALA 75 H 0.00 0.17 -0.33 -0.55 8.40 7.69 3kxyU1 ALA 75 HA 0.00 0.11 0.45 -0.75 4.34 4.14 3kxyU1 ALA 75 HB3 0.00 0.00 0.03 -0.04 1.41 1.41 3kxyU1 ARG 76 H 0.00 0.16 -0.60 -0.55 8.46 7.47 3kxyU1 ARG 76 HA 0.00 0.03 0.59 -0.75 4.34 4.21 3kxyU1 ARG 76 HB2 0.00 0.14 0.06 -0.04 1.90 2.05 3kxyU1 ARG 76 HB3 0.00 0.00 -0.06 -0.04 1.80 1.71 3kxyU1 ARG 76 HG2 0.00 0.09 -0.04 -0.04 1.67 1.68 3kxyU1 ARG 76 HG3 0.00 -0.05 -0.03 -0.04 1.67 1.55 3kxyU1 ARG 76 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 3kxyU1 ARG 76 HD3 0.00 -0.00 -0.09 -0.04 3.22 3.09 3kxyU1 THR 77 H 0.00 0.12 0.15 -0.55 8.28 8.01 3kxyU1 THR 77 HA 0.00 0.17 0.85 -0.75 4.39 4.67 3kxyU1 THR 77 HB 0.00 0.01 0.04 -0.04 4.32 4.32 3kxyU1 THR 77 HG23 0.00 0.02 -0.00 -0.04 1.22 1.19 3kxyU1 VAL 78 H 0.00 0.23 0.12 -0.55 8.24 8.04 3kxyU1 VAL 78 HA 0.00 0.20 1.00 -0.75 4.13 4.57 3kxyU1 VAL 78 HB 0.00 -0.03 -0.01 -0.04 2.12 2.04 3kxyU1 VAL 78 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 3kxyU1 VAL 78 HG23 0.00 0.03 -0.24 -0.04 0.95 0.71 3kxyU1 ARG 79 H 0.00 0.28 0.11 -0.55 8.46 8.29 3kxyU1 ARG 79 HA 0.00 0.09 0.66 -0.75 4.34 4.33 3kxyU1 ARG 79 HB2 0.00 0.03 0.08 -0.04 1.90 1.97 3kxyU1 ARG 79 HB3 0.00 0.01 -0.08 -0.04 1.80 1.69 3kxyU1 ARG 79 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 3kxyU1 ARG 79 HG3 0.00 0.08 -0.06 -0.04 1.67 1.65 3kxyU1 ARG 79 HD2 0.00 0.02 -0.03 -0.04 3.22 3.18 3kxyU1 ARG 79 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 3kxyU1 ARG 80 H 0.00 0.09 0.08 -0.55 8.46 8.08 3kxyU1 ARG 80 HA 0.00 0.05 0.38 -0.75 4.34 4.01 3kxyU1 ARG 80 HB2 0.00 -0.01 0.11 -0.04 1.90 1.96 3kxyU1 ARG 80 HB3 0.00 0.00 0.02 -0.04 1.80 1.78 3kxyU1 ARG 80 HG2 0.00 0.10 0.01 -0.04 1.67 1.74 3kxyU1 ARG 80 HG3 0.00 -0.01 0.08 -0.04 1.67 1.70 3kxyU1 ARG 80 HD2 0.00 -0.02 0.01 -0.04 3.22 3.18 3kxyU1 ARG 80 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 3kxyU1 ARG 81 H 0.00 0.21 0.08 -0.55 8.46 8.20 3kxyU1 ARG 81 HA 0.00 0.22 0.63 -0.75 4.34 4.43 3kxyU1 ARG 81 HB2 0.00 0.15 -0.25 -0.04 1.90 1.76 3kxyU1 ARG 81 HB3 0.00 -0.02 0.04 -0.04 1.80 1.78 3kxyU1 ARG 81 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 3kxyU1 ARG 81 HG3 0.00 0.03 0.04 -0.04 1.67 1.70 3kxyU1 ARG 81 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 3kxyU1 ARG 81 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20