============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 8 1.040 -7.373 5.743 1.504 -99.200 -91.000 TRP6 8 1.020 -7.833 4.054 3.084 -99.200 -91.000 HIS 20 0.900 4.814 -1.872 10.490 -99.200 -91.000 TRP 21 1.040 7.753 1.239 3.748 -99.200 -91.000 TRP6 21 1.020 7.535 0.750 1.455 -99.200 -91.000 PHE 27 1.000 13.218 -17.067 0.419 -99.200 -91.000 TRP 36 1.040 11.997 -2.322 -1.439 -99.200 -91.000 TRP6 36 1.020 12.185 -2.496 0.904 -99.200 -91.000 HIS 44 0.900 7.047 5.063 8.223 -99.200 -91.000 PHE 46 1.000 2.363 7.752 4.432 -99.200 -91.000 TRP 57 1.040 6.334 2.563 -5.180 -99.200 -91.000 TRP6 57 1.020 7.586 0.704 -4.434 -99.200 -91.000 PHE 59 1.000 7.517 -3.958 -1.524 -99.200 -91.000 TYR 60 0.840 -0.703 -5.445 -2.234 -99.200 -91.000 TRP 69 1.040 5.630 -3.710 -6.478 -99.200 -91.000 TRP6 69 1.020 4.938 -1.994 -7.936 -99.200 -91.000 TYR 71 0.840 2.458 1.971 -9.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k51A1 ARG 1 HA 0.01 -0.16 0.20 -0.75 4.34 3.64 2k51A1 ARG 1 HB2 0.01 -0.01 0.05 -0.04 1.90 1.90 2k51A1 ARG 1 HB3 0.01 0.02 0.09 -0.04 1.80 1.88 2k51A1 ARG 1 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 2k51A1 ARG 1 HG3 0.01 0.03 -0.25 -0.04 1.67 1.43 2k51A1 ARG 1 HD2 0.01 -0.10 -0.01 -0.04 3.22 3.08 2k51A1 ARG 1 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 2k51A1 CYS 2 H 0.01 -0.18 0.10 -0.55 8.50 7.88 2k51A1 CYS 2 HA 0.02 0.13 0.58 -0.75 4.58 4.56 2k51A1 CYS 2 HB2 -0.00 0.13 -0.21 -0.04 2.97 2.85 2k51A1 CYS 2 HB3 0.01 -0.02 -0.05 -0.04 2.97 2.87 2k51A1 GLY 3 H 0.02 -0.14 0.05 -0.55 8.43 7.81 2k51A1 GLY 3 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 2k51A1 GLY 3 HA3 0.05 0.25 0.73 -0.51 4.01 4.54 2k51A1 ALA 4 H 0.03 0.13 0.10 -0.55 8.40 8.11 2k51A1 ALA 4 HA 0.02 0.00 0.52 -0.75 4.34 4.13 2k51A1 ALA 4 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 2k51A1 GLY 5 H 0.04 0.06 0.32 -0.55 8.43 8.30 2k51A1 GLY 5 HA2 0.09 -0.01 0.47 -0.51 4.01 4.04 2k51A1 GLY 5 HA3 0.07 0.20 0.73 -0.51 4.01 4.50 2k51A1 GLU 6 H 0.07 0.15 0.10 -0.55 8.60 8.38 2k51A1 GLU 6 HA 0.08 0.13 0.43 -0.75 4.29 4.18 2k51A1 GLU 6 HB2 0.08 -0.12 0.01 -0.04 2.09 2.02 2k51A1 GLU 6 HB3 0.09 0.20 0.15 -0.04 1.99 2.39 2k51A1 GLU 6 HG2 0.16 0.05 -0.03 -0.04 2.34 2.48 2k51A1 GLU 6 HG3 0.21 -0.14 -0.38 -0.04 2.34 1.99 2k51A1 PRO 7 HA 0.03 -0.03 0.57 -0.51 4.44 4.50 2k51A1 PRO 7 HB2 -0.14 -0.04 0.14 -0.04 2.28 2.19 2k51A1 PRO 7 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2k51A1 PRO 7 HG2 0.09 -0.02 0.19 -0.04 2.03 2.25 2k51A1 PRO 7 HG3 0.10 0.07 0.13 -0.04 2.03 2.29 2k51A1 PRO 7 HD2 0.08 0.02 0.22 -0.04 3.68 3.95 2k51A1 PRO 7 HD3 0.08 0.65 0.43 -0.04 3.65 4.77 2k51A1 TRP 8 H 0.19 0.14 0.20 -0.55 7.97 7.95 2k51A1 TRP 8 HA -0.01 0.15 0.22 -0.75 4.62 4.22 2k51A1 TRP 8 HB2 -0.02 -0.04 0.08 -0.04 3.23 3.21 2k51A1 TRP 8 HB3 -0.04 0.32 0.03 -0.04 3.23 3.51 2k51A1 TRP 8 HD1 -0.00 0.04 -0.03 -0.04 7.22 7.19 2k51A1 TRP 8 HE1 -0.00 0.01 0.00 -0.04 10.20 10.17 2k51A1 TRP 8 HE3 -0.03 0.07 -0.25 -0.04 7.59 7.34 2k51A1 TRP 8 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.38 2k51A1 TRP 8 HZ3 -0.02 -0.04 -0.14 -0.04 7.13 6.89 2k51A1 TRP 8 HH2 -0.01 -0.00 -0.05 -0.04 7.19 7.08 2k51A1 GLY 9 H -0.15 -0.01 -0.64 -0.55 8.43 7.08 2k51A1 GLY 9 HA2 -0.13 0.10 0.23 -0.51 4.01 3.70 2k51A1 GLY 9 HA3 -0.07 0.17 0.78 -0.51 4.01 4.38 2k51A1 ASN 10 H 0.02 0.29 0.11 -0.55 8.53 8.40 2k51A1 ASN 10 HA 0.03 0.13 0.73 -0.75 4.76 4.90 2k51A1 ASN 10 HB2 0.05 0.02 0.08 -0.04 2.88 2.99 2k51A1 ASN 10 HB3 0.01 0.06 0.16 -0.04 2.79 2.99 2k51A1 ASN 10 HD21 0.12 0.04 0.01 -0.04 7.03 7.16 2k51A1 ASN 10 HD22 0.06 -0.01 0.02 -0.04 7.74 7.76 2k51A1 ALA 11 H 0.17 0.20 -0.59 -0.55 8.40 7.63 2k51A1 ALA 11 HA 0.10 0.01 0.43 -0.75 4.34 4.13 2k51A1 ALA 11 HB3 0.41 0.05 -0.23 -0.04 1.41 1.59 2k51A1 THR 12 H 0.01 0.75 0.13 -0.55 8.28 8.62 2k51A1 THR 12 HA 0.05 0.04 0.57 -0.75 4.39 4.28 2k51A1 THR 12 HB -0.10 -0.08 0.01 -0.04 4.32 4.11 2k51A1 THR 12 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 2k51A1 ASN 13 H -0.05 0.15 0.20 -0.55 8.53 8.28 2k51A1 ASN 13 HA -1.30 0.18 0.28 -0.75 4.76 3.16 2k51A1 ASN 13 HB2 -0.30 0.10 -0.03 -0.04 2.88 2.61 2k51A1 ASN 13 HB3 -0.05 0.12 0.07 -0.04 2.79 2.88 2k51A1 ASN 13 HD21 0.08 0.38 -0.19 -0.04 7.03 7.27 2k51A1 ASN 13 HD22 0.04 -0.43 -0.47 -0.04 7.74 6.84 2k51A1 LEU 14 H -0.22 -0.06 -0.23 -0.55 8.37 7.31 2k51A1 LEU 14 HA -0.22 0.13 0.45 -0.75 4.35 3.96 2k51A1 LEU 14 HB2 -0.15 -0.21 0.13 -0.04 1.64 1.37 2k51A1 LEU 14 HB3 -0.21 -0.01 -0.08 -0.04 1.64 1.30 2k51A1 LEU 14 HG -0.17 0.09 -0.10 -0.04 1.64 1.42 2k51A1 LEU 14 HD13 -0.12 0.01 0.05 -0.04 0.93 0.83 2k51A1 LEU 14 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 2k51A1 GLY 15 H -0.37 0.39 -0.50 -0.55 8.43 7.41 2k51A1 GLY 15 HA2 -0.40 0.05 0.13 -0.51 4.01 3.28 2k51A1 GLY 15 HA3 -0.25 0.21 0.84 -0.51 4.01 4.30 2k51A1 VAL 16 H -0.21 0.23 0.07 -0.55 8.24 7.78 2k51A1 VAL 16 HA -0.10 0.26 0.79 -0.75 4.13 4.32 2k51A1 VAL 16 HB -0.45 -0.13 -0.02 -0.04 2.12 1.47 2k51A1 VAL 16 HG13 -0.20 0.03 -0.20 -0.04 0.97 0.55 2k51A1 VAL 16 HG23 -0.29 0.01 -0.34 -0.04 0.95 0.28 2k51A1 PRO 17 HA 0.07 0.03 0.49 -0.51 4.44 4.52 2k51A1 PRO 17 HB2 0.02 0.12 -0.00 -0.04 2.28 2.38 2k51A1 PRO 17 HB3 0.05 0.01 0.11 -0.04 2.02 2.15 2k51A1 PRO 17 HG2 0.03 0.23 0.18 -0.04 2.03 2.43 2k51A1 PRO 17 HG3 0.03 0.02 0.10 -0.04 2.03 2.13 2k51A1 PRO 17 HD2 -0.01 0.07 0.21 -0.04 3.68 3.90 2k51A1 PRO 17 HD3 -0.00 0.16 0.12 -0.04 3.65 3.88 2k51A1 CYS 18 H 0.02 0.70 0.20 -0.55 8.50 8.87 2k51A1 CYS 18 HA -0.03 0.03 0.51 -0.75 4.58 4.34 2k51A1 CYS 18 HB2 -0.07 0.00 -0.05 -0.04 2.97 2.81 2k51A1 CYS 18 HB3 -0.24 0.09 -0.06 -0.04 2.97 2.73 2k51A1 LEU 19 H -0.19 0.77 0.47 -0.55 8.37 8.88 2k51A1 LEU 19 HA -0.15 0.13 0.76 -0.75 4.35 4.34 2k51A1 LEU 19 HB2 -0.07 -0.04 -0.03 -0.04 1.64 1.46 2k51A1 LEU 19 HB3 -0.17 0.05 -0.12 -0.04 1.64 1.36 2k51A1 LEU 19 HG -0.07 0.10 -0.08 -0.04 1.64 1.55 2k51A1 LEU 19 HD13 0.02 -0.00 0.05 -0.04 0.93 0.96 2k51A1 LEU 19 HD23 -0.07 0.03 -0.13 -0.04 0.89 0.68 2k51A1 HIS 20 H -0.00 0.11 0.08 -0.55 8.41 8.06 2k51A1 HIS 20 HA -0.16 0.15 0.41 -0.75 4.63 4.29 2k51A1 HIS 20 HB2 -0.01 -0.04 0.07 -0.04 3.26 3.24 2k51A1 HIS 20 HB3 0.04 0.08 -0.08 -0.04 3.20 3.19 2k51A1 HIS 20 HD2 0.12 -0.13 -0.11 -0.04 6.97 6.80 2k51A1 HIS 20 HE1 0.03 -0.00 0.01 -0.04 7.75 7.75 2k51A1 TRP 21 H 0.11 0.75 0.36 -0.55 7.97 8.64 2k51A1 TRP 21 HA -0.18 0.03 0.29 -0.75 4.62 4.01 2k51A1 TRP 21 HB2 -0.01 0.19 -0.16 -0.04 3.23 3.21 2k51A1 TRP 21 HB3 0.12 -0.10 -0.04 -0.04 3.23 3.17 2k51A1 TRP 21 HD1 -0.26 0.46 -0.01 -0.04 7.22 7.36 2k51A1 TRP 21 HE1 -0.04 0.23 0.11 -0.04 10.20 10.45 2k51A1 TRP 21 HE3 -0.88 0.00 0.03 -0.04 7.59 6.70 2k51A1 TRP 21 HZ2 -0.29 0.20 0.33 -0.04 7.44 7.64 2k51A1 TRP 21 HZ3 -0.67 -0.01 -0.02 -0.04 7.13 6.39 2k51A1 TRP 21 HH2 -0.99 0.08 0.06 -0.04 7.19 6.31 2k51A1 ASP 22 H 0.25 0.40 -0.10 -0.55 8.40 8.40 2k51A1 ASP 22 HA 0.25 0.11 0.68 -0.75 4.63 4.91 2k51A1 ASP 22 HB2 0.15 -0.10 -0.06 -0.04 2.71 2.66 2k51A1 ASP 22 HB3 0.10 0.05 -0.05 -0.04 2.70 2.77 2k51A1 GLU 23 H 0.11 0.32 -0.60 -0.55 8.60 7.88 2k51A1 GLU 23 HA 0.05 0.16 0.67 -0.75 4.29 4.42 2k51A1 GLU 23 HB2 0.07 0.04 0.05 -0.04 2.09 2.21 2k51A1 GLU 23 HB3 0.04 -0.02 0.13 -0.04 1.99 2.09 2k51A1 GLU 23 HG2 0.02 0.05 -0.14 -0.04 2.34 2.23 2k51A1 GLU 23 HG3 0.07 -0.06 -0.10 -0.04 2.34 2.21 2k51A1 VAL 24 H 0.08 0.12 -0.51 -0.55 8.24 7.38 2k51A1 VAL 24 HA -0.12 0.06 0.50 -0.75 4.13 3.82 2k51A1 VAL 24 HB 0.21 0.03 0.07 -0.04 2.12 2.38 2k51A1 VAL 24 HG13 -0.31 0.01 -0.15 -0.04 0.97 0.48 2k51A1 VAL 24 HG23 -0.54 -0.03 -0.02 -0.04 0.95 0.32 2k51A1 PRO 25 HA 0.06 0.09 0.32 -0.51 4.44 4.40 2k51A1 PRO 25 HB2 0.11 -0.07 -0.01 -0.04 2.28 2.27 2k51A1 PRO 25 HB3 0.06 0.02 0.11 -0.04 2.02 2.17 2k51A1 PRO 25 HG2 0.01 0.04 -0.00 -0.04 2.03 2.03 2k51A1 PRO 25 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 2k51A1 PRO 25 HD2 -0.10 -0.00 0.20 -0.04 3.68 3.73 2k51A1 PRO 25 HD3 -0.03 0.30 0.28 -0.04 3.65 4.16 2k51A1 PRO 26 HA -0.03 0.09 0.40 -0.51 4.44 4.38 2k51A1 PRO 26 HB2 -0.30 0.01 -0.03 -0.04 2.28 1.92 2k51A1 PRO 26 HB3 -0.07 0.03 0.11 -0.04 2.02 2.05 2k51A1 PRO 26 HG2 0.21 -0.01 0.07 -0.04 2.03 2.26 2k51A1 PRO 26 HG3 0.06 0.04 0.07 -0.04 2.03 2.16 2k51A1 PRO 26 HD2 0.12 0.08 0.21 -0.04 3.68 4.05 2k51A1 PRO 26 HD3 0.06 0.20 0.16 -0.04 3.65 4.02 2k51A1 PHE 27 H 0.23 0.09 -0.30 -0.55 8.34 7.81 2k51A1 PHE 27 HA 0.02 0.16 0.89 -0.75 4.62 4.93 2k51A1 PHE 27 HB2 0.01 -0.02 0.14 -0.04 3.15 3.23 2k51A1 PHE 27 HB3 0.01 0.03 0.00 -0.04 3.06 3.07 2k51A1 PHE 27 HD2 0.01 0.00 -0.01 -0.04 7.28 7.25 2k51A1 PHE 27 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 2k51A1 PHE 27 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 2k51A1 LEU 28 H 0.06 0.23 -0.02 -0.55 8.37 8.09 2k51A1 LEU 28 HA 0.04 0.12 0.73 -0.75 4.35 4.50 2k51A1 LEU 28 HB2 0.04 0.11 -0.02 -0.04 1.64 1.73 2k51A1 LEU 28 HB3 0.10 -0.02 0.02 -0.04 1.64 1.70 2k51A1 LEU 28 HG 0.15 0.06 0.09 -0.04 1.64 1.90 2k51A1 LEU 28 HD13 -0.18 -0.02 0.08 -0.04 0.93 0.77 2k51A1 LEU 28 HD23 0.10 -0.04 0.03 -0.04 0.89 0.93 2k51A1 GLU 29 H 0.05 0.26 0.27 -0.55 8.60 8.64 2k51A1 GLU 29 HA 0.07 0.12 0.46 -0.75 4.29 4.18 2k51A1 GLU 29 HB2 0.01 0.06 0.15 -0.04 2.09 2.27 2k51A1 GLU 29 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.93 2k51A1 GLU 29 HG2 0.03 0.01 -0.00 -0.04 2.34 2.34 2k51A1 GLU 29 HG3 0.04 0.09 -0.04 -0.04 2.34 2.39 2k51A1 ARG 30 H 0.11 0.13 0.15 -0.55 8.46 8.30 2k51A1 ARG 30 HA 0.10 0.21 0.96 -0.75 4.34 4.86 2k51A1 ARG 30 HB2 0.06 -0.16 0.20 -0.04 1.90 1.97 2k51A1 ARG 30 HB3 0.21 0.08 -0.09 -0.04 1.80 1.96 2k51A1 ARG 30 HG2 -0.07 -0.01 -0.05 -0.04 1.67 1.50 2k51A1 ARG 30 HG3 -0.31 0.02 0.05 -0.04 1.67 1.39 2k51A1 ARG 30 HD2 0.02 0.11 0.17 -0.04 3.22 3.48 2k51A1 ARG 30 HD3 -0.08 -0.01 0.05 -0.04 3.22 3.14 2k51A1 SER 31 H 0.20 0.13 0.09 -0.55 8.46 8.34 2k51A1 SER 31 HA 0.24 0.19 0.71 -0.75 4.49 4.88 2k51A1 SER 31 HB2 0.13 0.00 0.02 -0.04 3.95 4.06 2k51A1 SER 31 HB3 0.15 -0.04 0.09 -0.04 3.93 4.09 2k51A1 PRO 32 HA -1.01 0.07 0.47 -0.51 4.44 3.46 2k51A1 PRO 32 HB2 0.11 0.12 0.05 -0.04 2.28 2.52 2k51A1 PRO 32 HB3 0.17 -0.02 0.07 -0.04 2.02 2.20 2k51A1 PRO 32 HG2 0.27 0.02 0.01 -0.04 2.03 2.29 2k51A1 PRO 32 HG3 0.74 -0.00 0.07 -0.04 2.03 2.80 2k51A1 PRO 32 HD2 0.22 0.06 0.21 -0.04 3.68 4.13 2k51A1 PRO 32 HD3 0.41 0.26 0.22 -0.04 3.65 4.51 2k51A1 PRO 33 HA -0.12 0.08 0.32 -0.51 4.44 4.21 2k51A1 PRO 33 HB2 -0.29 0.01 -0.06 -0.04 2.28 1.90 2k51A1 PRO 33 HB3 -0.19 0.02 0.08 -0.04 2.02 1.89 2k51A1 PRO 33 HG2 -1.26 0.03 0.04 -0.04 2.03 0.79 2k51A1 PRO 33 HG3 -0.77 0.05 0.06 -0.04 2.03 1.33 2k51A1 PRO 33 HD2 -1.48 0.10 0.14 -0.04 3.68 2.39 2k51A1 PRO 33 HD3 -2.44 0.13 0.20 -0.04 3.65 1.50 2k51A1 ALA 34 H -0.11 0.18 -0.33 -0.55 8.40 7.60 2k51A1 ALA 34 HA 0.01 0.13 0.37 -0.75 4.34 4.10 2k51A1 ALA 34 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 2k51A1 SER 35 H 0.02 0.13 0.11 -0.55 8.46 8.17 2k51A1 SER 35 HA -0.04 0.12 0.58 -0.75 4.49 4.39 2k51A1 SER 35 HB2 -0.07 0.09 0.14 -0.04 3.95 4.07 2k51A1 SER 35 HB3 -0.04 0.02 0.14 -0.04 3.93 4.00 2k51A1 TRP 36 H -0.42 0.22 0.19 -0.55 7.97 7.40 2k51A1 TRP 36 HA 0.00 0.24 0.83 -0.75 4.62 4.95 2k51A1 TRP 36 HB2 -0.13 -0.02 0.16 -0.04 3.23 3.20 2k51A1 TRP 36 HB3 0.35 0.09 -0.01 -0.04 3.23 3.62 2k51A1 TRP 36 HD1 0.41 0.10 0.06 -0.04 7.22 7.75 2k51A1 TRP 36 HE1 0.16 0.07 0.01 -0.04 10.20 10.39 2k51A1 TRP 36 HE3 -0.02 -0.15 -0.10 -0.04 7.59 7.28 2k51A1 TRP 36 HZ2 -0.05 0.08 -0.03 -0.04 7.44 7.40 2k51A1 TRP 36 HZ3 0.20 -0.04 -0.04 -0.04 7.13 7.21 2k51A1 TRP 36 HH2 0.09 0.21 0.09 -0.04 7.19 7.54 2k51A1 ALA 37 H -0.30 0.09 -0.13 -0.55 8.40 7.52 2k51A1 ALA 37 HA -0.34 0.13 0.40 -0.75 4.34 3.79 2k51A1 ALA 37 HB3 -0.24 0.03 0.08 -0.04 1.41 1.24 2k51A1 GLU 38 H -0.07 0.10 -0.41 -0.55 8.60 7.68 2k51A1 GLU 38 HA -0.07 0.17 0.50 -0.75 4.29 4.15 2k51A1 GLU 38 HB2 -0.03 0.02 -0.02 -0.04 2.09 2.02 2k51A1 GLU 38 HB3 -0.04 0.05 0.12 -0.04 1.99 2.08 2k51A1 GLU 38 HG2 -0.05 0.05 -0.05 -0.04 2.34 2.25 2k51A1 GLU 38 HG3 -0.06 -0.11 -0.09 -0.04 2.34 2.04 2k51A1 LEU 39 H -0.08 0.46 -0.60 -0.55 8.37 7.61 2k51A1 LEU 39 HA -0.25 0.10 0.68 -0.75 4.35 4.13 2k51A1 LEU 39 HB2 -0.58 0.07 0.09 -0.04 1.64 1.18 2k51A1 LEU 39 HB3 -0.96 -0.00 0.03 -0.04 1.64 0.67 2k51A1 LEU 39 HG -0.13 -0.07 0.10 -0.04 1.64 1.50 2k51A1 LEU 39 HD13 -1.38 0.01 0.05 -0.04 0.93 -0.42 2k51A1 LEU 39 HD23 -0.32 -0.02 -0.11 -0.04 0.89 0.40 2k51A1 ARG 40 H -0.15 0.26 -0.13 -0.55 8.46 7.88 2k51A1 ARG 40 HA -0.07 0.03 0.31 -0.75 4.34 3.85 2k51A1 ARG 40 HB2 -0.08 0.19 -0.40 -0.04 1.90 1.57 2k51A1 ARG 40 HB3 -0.04 -0.03 0.13 -0.04 1.80 1.81 2k51A1 ARG 40 HG2 -0.07 -0.04 -0.30 -0.04 1.67 1.22 2k51A1 ARG 40 HG3 -0.05 0.00 -0.07 -0.04 1.67 1.52 2k51A1 ARG 40 HD2 -0.03 -0.03 0.03 -0.04 3.22 3.15 2k51A1 ARG 40 HD3 -0.05 0.15 0.14 -0.04 3.22 3.42 2k51A1 GLY 41 H -0.40 0.07 -0.38 -0.55 8.43 7.17 2k51A1 GLY 41 HA2 -0.16 0.24 0.82 -0.51 4.01 4.40 2k51A1 GLY 41 HA3 -0.51 0.08 0.22 -0.51 4.01 3.29 2k51A1 GLN 42 H -0.02 0.11 -0.34 -0.55 8.47 7.68 2k51A1 GLN 42 HA 0.26 -0.02 0.11 -0.75 4.36 3.96 2k51A1 GLN 42 HB2 0.07 0.05 0.09 -0.04 2.15 2.31 2k51A1 GLN 42 HB3 0.11 0.02 -0.02 -0.04 2.02 2.09 2k51A1 GLN 42 HG2 0.05 -0.09 0.05 -0.04 2.40 2.37 2k51A1 GLN 42 HG3 0.05 0.03 0.03 -0.04 2.39 2.46 2k51A1 GLN 42 HE21 0.16 0.07 -0.02 -0.04 6.97 7.14 2k51A1 GLN 42 HE22 0.09 0.00 -0.00 -0.04 7.69 7.74 2k51A1 PRO 43 HA 0.09 0.03 0.27 -0.51 4.44 4.31 2k51A1 PRO 43 HB2 0.15 0.04 -0.04 -0.04 2.28 2.38 2k51A1 PRO 43 HB3 0.08 0.00 0.08 -0.04 2.02 2.14 2k51A1 PRO 43 HG2 0.28 0.07 -0.09 -0.04 2.03 2.25 2k51A1 PRO 43 HG3 0.11 0.04 -0.00 -0.04 2.03 2.14 2k51A1 PRO 43 HD2 0.06 0.01 -0.28 -0.04 3.68 3.44 2k51A1 PRO 43 HD3 0.07 0.09 0.06 -0.04 3.65 3.84 2k51A1 HIS 44 H 0.06 0.36 -0.59 -0.55 8.41 7.69 2k51A1 HIS 44 HA 0.47 0.17 0.92 -0.75 4.63 5.45 2k51A1 HIS 44 HB2 0.18 -0.05 0.16 -0.04 3.26 3.52 2k51A1 HIS 44 HB3 0.14 -0.03 -0.17 -0.04 3.20 3.10 2k51A1 HIS 44 HD2 0.08 -0.07 -0.11 -0.04 6.97 6.82 2k51A1 HIS 44 HE1 0.18 0.01 -0.19 -0.04 7.75 7.70 2k51A1 ASN 45 H 0.34 0.19 0.18 -0.55 8.53 8.70 2k51A1 ASN 45 HA -0.07 0.16 0.83 -0.75 4.76 4.93 2k51A1 ASN 45 HB2 -0.29 0.08 -0.23 -0.04 2.88 2.40 2k51A1 ASN 45 HB3 -0.57 -0.10 -0.46 -0.04 2.79 1.62 2k51A1 ASN 45 HD21 -0.22 0.51 -0.09 -0.04 7.03 7.19 2k51A1 ASN 45 HD22 -0.12 -0.08 0.03 -0.04 7.74 7.53 2k51A1 PHE 46 H 0.23 0.21 0.09 -0.55 8.34 8.31 2k51A1 PHE 46 HA 0.16 0.13 0.31 -0.75 4.62 4.46 2k51A1 PHE 46 HB2 0.35 0.32 0.27 -0.04 3.15 4.06 2k51A1 PHE 46 HB3 0.44 -0.02 -0.17 -0.04 3.06 3.27 2k51A1 PHE 46 HD2 0.10 0.07 -0.10 -0.04 7.28 7.31 2k51A1 PHE 46 HE2 0.02 -0.02 0.02 -0.04 7.38 7.36 2k51A1 PHE 46 HZ 0.02 0.02 0.03 -0.04 7.32 7.35 2k51A1 CYS 47 H -0.59 0.41 0.16 -0.55 8.50 7.93 2k51A1 CYS 47 HA 0.08 0.03 0.21 -0.75 4.58 4.14 2k51A1 CYS 47 HB2 -0.37 0.03 0.08 -0.04 2.97 2.66 2k51A1 CYS 47 HB3 -0.03 -0.04 -0.17 -0.04 2.97 2.69 2k51A1 ARG 48 H -0.11 0.79 0.43 -0.55 8.46 9.02 2k51A1 ARG 48 HA -0.06 0.18 0.94 -0.75 4.34 4.64 2k51A1 ARG 48 HB2 -0.97 -0.02 0.21 -0.04 1.90 1.08 2k51A1 ARG 48 HB3 -0.52 -0.01 0.09 -0.04 1.80 1.32 2k51A1 ARG 48 HG2 0.09 0.25 -0.47 -0.04 1.67 1.49 2k51A1 ARG 48 HG3 -1.35 -0.14 -0.06 -0.04 1.67 0.09 2k51A1 ARG 48 HD2 -0.00 -0.06 -0.16 -0.04 3.22 2.95 2k51A1 ARG 48 HD3 -0.31 0.32 -0.04 -0.04 3.22 3.15 2k51A1 SER 49 H -0.07 0.25 0.03 -0.55 8.46 8.12 2k51A1 SER 49 HA -0.02 0.12 0.47 -0.75 4.49 4.29 2k51A1 SER 49 HB2 0.14 -0.04 -0.18 -0.04 3.95 3.83 2k51A1 SER 49 HB3 0.10 0.00 -0.18 -0.04 3.93 3.81 2k51A1 PRO 50 HA 0.01 0.14 0.68 -0.51 4.44 4.77 2k51A1 PRO 50 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 2k51A1 PRO 50 HB3 -0.01 0.07 0.09 -0.04 2.02 2.14 2k51A1 PRO 50 HG2 -0.00 0.01 -0.02 -0.04 2.03 1.98 2k51A1 PRO 50 HG3 -0.06 0.16 0.01 -0.04 2.03 2.10 2k51A1 PRO 50 HD2 0.08 0.08 0.18 -0.04 3.68 3.97 2k51A1 PRO 50 HD3 -0.10 0.11 0.02 -0.04 3.65 3.64 2k51A1 ASP 51 H 0.09 0.21 0.08 -0.55 8.40 8.23 2k51A1 ASP 51 HA 0.06 0.18 0.69 -0.75 4.63 4.81 2k51A1 ASP 51 HB2 0.06 0.02 -0.05 -0.04 2.71 2.69 2k51A1 ASP 51 HB3 0.05 -0.11 0.11 -0.04 2.70 2.71 2k51A1 GLY 52 H 0.06 0.21 0.02 -0.55 8.43 8.17 2k51A1 GLY 52 HA2 0.06 0.07 0.35 -0.51 4.01 3.98 2k51A1 GLY 52 HA3 0.12 0.23 0.92 -0.51 4.01 4.77 2k51A1 ALA 53 H 0.12 0.15 -0.14 -0.55 8.40 7.98 2k51A1 ALA 53 HA 0.04 0.16 0.53 -0.75 4.34 4.32 2k51A1 ALA 53 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 2k51A1 GLY 54 H 0.08 0.01 -0.13 -0.55 8.43 7.84 2k51A1 GLY 54 HA2 0.07 0.08 0.19 -0.51 4.01 3.84 2k51A1 GLY 54 HA3 0.05 0.09 0.39 -0.51 4.01 4.03 2k51A1 ARG 55 H 0.16 -0.01 -0.29 -0.55 8.46 7.77 2k51A1 ARG 55 HA 0.13 0.27 0.84 -0.75 4.34 4.83 2k51A1 ARG 55 HB2 0.05 0.13 -0.40 -0.04 1.90 1.65 2k51A1 ARG 55 HB3 0.20 -0.08 -0.07 -0.04 1.80 1.81 2k51A1 ARG 55 HG2 0.19 0.13 -0.19 -0.04 1.67 1.76 2k51A1 ARG 55 HG3 0.06 -0.00 0.02 -0.04 1.67 1.70 2k51A1 ARG 55 HD2 -0.25 -0.06 -0.14 -0.04 3.22 2.73 2k51A1 ARG 55 HD3 -0.06 -0.11 -0.09 -0.04 3.22 2.91 2k51A1 PRO 56 HA 0.14 0.09 0.11 -0.51 4.44 4.27 2k51A1 PRO 56 HB2 0.09 -0.09 -0.12 -0.04 2.28 2.11 2k51A1 PRO 56 HB3 0.05 0.04 -0.24 -0.04 2.02 1.83 2k51A1 PRO 56 HG2 0.09 0.13 -0.01 -0.04 2.03 2.19 2k51A1 PRO 56 HG3 0.10 0.05 -0.03 -0.04 2.03 2.10 2k51A1 PRO 56 HD2 0.14 0.19 0.07 -0.04 3.68 4.04 2k51A1 PRO 56 HD3 0.12 0.23 0.13 -0.04 3.65 4.09 2k51A1 TRP 57 H -0.13 0.59 0.26 -0.55 7.97 8.14 2k51A1 TRP 57 HA 0.13 -0.01 0.77 -0.75 4.62 4.75 2k51A1 TRP 57 HB2 0.11 0.03 -0.07 -0.04 3.23 3.26 2k51A1 TRP 57 HB3 0.09 -0.02 -0.13 -0.04 3.23 3.13 2k51A1 TRP 57 HD1 0.09 0.19 0.04 -0.04 7.22 7.50 2k51A1 TRP 57 HE1 -0.09 -0.03 0.07 -0.04 10.20 10.11 2k51A1 TRP 57 HE3 -0.26 0.02 -0.28 -0.04 7.59 7.03 2k51A1 TRP 57 HZ2 -0.15 -0.01 -0.06 -0.04 7.44 7.17 2k51A1 TRP 57 HZ3 -1.39 -0.01 -0.13 -0.04 7.13 5.56 2k51A1 TRP 57 HH2 -0.11 -0.00 -0.04 -0.04 7.19 6.99 2k51A1 CYS 58 H 0.30 0.50 0.32 -0.55 8.50 9.07 2k51A1 CYS 58 HA 0.04 0.23 0.79 -0.75 4.58 4.88 2k51A1 CYS 58 HB2 -0.42 0.08 0.03 -0.04 2.97 2.62 2k51A1 CYS 58 HB3 0.03 -0.03 -0.29 -0.04 2.97 2.64 2k51A1 PHE 59 H -1.00 0.23 0.13 -0.55 8.34 7.14 2k51A1 PHE 59 HA -0.08 0.15 0.96 -0.75 4.62 4.89 2k51A1 PHE 59 HB2 -0.75 0.02 0.06 -0.04 3.15 2.44 2k51A1 PHE 59 HB3 -0.32 0.08 -0.16 -0.04 3.06 2.62 2k51A1 PHE 59 HD2 -0.40 -0.02 -0.24 -0.04 7.28 6.58 2k51A1 PHE 59 HE2 -0.67 0.01 -0.06 -0.04 7.38 6.63 2k51A1 PHE 59 HZ 0.09 0.01 -0.02 -0.04 7.32 7.36 2k51A1 TYR 60 H -0.30 0.84 0.39 -0.55 8.29 8.66 2k51A1 TYR 60 HA -0.08 0.06 1.02 -0.75 4.56 4.81 2k51A1 TYR 60 HB2 -0.04 0.16 -0.27 -0.04 3.06 2.87 2k51A1 TYR 60 HB3 -0.04 -0.12 -0.25 -0.04 2.98 2.53 2k51A1 TYR 60 HD2 -0.03 -0.02 -0.32 -0.04 7.15 6.74 2k51A1 TYR 60 HE2 -0.12 0.04 -0.40 -0.04 6.85 6.33 2k51A1 ARG 61 H 0.08 0.52 0.20 -0.55 8.46 8.71 2k51A1 ARG 61 HA 0.02 0.33 1.21 -0.75 4.34 5.14 2k51A1 ARG 61 HB2 -0.02 -0.04 -0.03 -0.04 1.90 1.77 2k51A1 ARG 61 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 2k51A1 ARG 61 HG2 0.02 0.07 -0.17 -0.04 1.67 1.55 2k51A1 ARG 61 HG3 -0.00 0.07 -0.16 -0.04 1.67 1.54 2k51A1 ARG 61 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.11 2k51A1 ARG 61 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 2k51A1 ASN 62 H 0.08 0.59 0.27 -0.55 8.53 8.93 2k51A1 ASN 62 HA 0.06 0.26 0.82 -0.75 4.76 5.15 2k51A1 ASN 62 HB2 0.04 -0.08 0.10 -0.04 2.88 2.90 2k51A1 ASN 62 HB3 0.10 0.09 0.01 -0.04 2.79 2.95 2k51A1 ASN 62 HD21 0.38 0.03 -0.12 -0.04 7.03 7.28 2k51A1 ASN 62 HD22 0.11 -0.06 -0.11 -0.04 7.74 7.64 2k51A1 ALA 63 H 0.02 0.22 0.16 -0.55 8.40 8.25 2k51A1 ALA 63 HA 0.01 0.18 0.38 -0.75 4.34 4.16 2k51A1 ALA 63 HB3 0.01 0.03 0.15 -0.04 1.41 1.55 2k51A1 GLN 64 H 0.02 -0.05 -0.89 -0.55 8.47 7.00 2k51A1 GLN 64 HA 0.01 0.27 0.89 -0.75 4.36 4.77 2k51A1 GLN 64 HB2 0.02 -0.08 -0.01 -0.04 2.15 2.04 2k51A1 GLN 64 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2k51A1 GLN 64 HG2 0.00 0.08 0.00 -0.04 2.40 2.44 2k51A1 GLN 64 HG3 0.00 -0.08 -0.23 -0.04 2.39 2.04 2k51A1 GLN 64 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.91 2k51A1 GLN 64 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 2k51A1 GLY 65 H 0.02 0.36 0.00 -0.55 8.43 8.26 2k51A1 GLY 65 HA2 0.01 0.06 0.27 -0.51 4.01 3.83 2k51A1 GLY 65 HA3 0.00 0.17 0.53 -0.51 4.01 4.21 2k51A1 LYS 66 H 0.02 -0.09 -0.11 -0.55 8.42 7.68 2k51A1 LYS 66 HA -0.00 0.24 0.75 -0.75 4.32 4.55 2k51A1 LYS 66 HB2 0.03 -0.08 -0.02 -0.04 1.87 1.76 2k51A1 LYS 66 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.74 2k51A1 LYS 66 HG2 0.01 0.10 -0.18 -0.04 1.46 1.34 2k51A1 LYS 66 HG3 0.01 -0.04 -0.14 -0.04 1.46 1.25 2k51A1 LYS 66 HD2 0.00 0.02 -0.05 -0.04 1.69 1.63 2k51A1 LYS 66 HD3 0.01 0.03 -0.06 -0.04 1.68 1.62 2k51A1 LYS 66 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 2k51A1 LYS 66 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 2k51A1 VAL 67 H -0.03 0.18 0.16 -0.55 8.24 8.00 2k51A1 VAL 67 HA -0.12 0.39 1.10 -0.75 4.13 4.75 2k51A1 VAL 67 HB -0.06 -0.03 0.25 -0.04 2.12 2.24 2k51A1 VAL 67 HG13 -0.12 0.00 -0.18 -0.04 0.97 0.64 2k51A1 VAL 67 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.77 2k51A1 ASP 68 H -0.56 0.54 0.25 -0.55 8.40 8.08 2k51A1 ASP 68 HA 0.02 0.12 0.95 -0.75 4.63 4.97 2k51A1 ASP 68 HB2 -0.53 -0.00 -0.04 -0.04 2.71 2.11 2k51A1 ASP 68 HB3 -0.32 0.07 0.08 -0.04 2.70 2.50 2k51A1 TRP 69 H -0.15 0.15 0.16 -0.55 7.97 7.57 2k51A1 TRP 69 HA -0.27 0.20 1.21 -0.75 4.62 5.00 2k51A1 TRP 69 HB2 -0.26 0.04 -0.07 -0.04 3.23 2.91 2k51A1 TRP 69 HB3 -1.34 -0.01 -0.07 -0.04 3.23 1.77 2k51A1 TRP 69 HD1 0.08 0.02 -0.25 -0.04 7.22 7.04 2k51A1 TRP 69 HE1 -0.12 0.46 -0.23 -0.04 10.20 10.26 2k51A1 TRP 69 HE3 -0.55 0.01 -0.35 -0.04 7.59 6.65 2k51A1 TRP 69 HZ2 -0.25 0.06 -0.00 -0.04 7.44 7.20 2k51A1 TRP 69 HZ3 -2.17 -0.03 -0.13 -0.04 7.13 4.76 2k51A1 TRP 69 HH2 -0.41 0.00 -0.04 -0.04 7.19 6.70 2k51A1 GLY 70 H 0.35 0.75 0.40 -0.55 8.43 9.38 2k51A1 GLY 70 HA2 -0.21 0.16 0.81 -0.51 4.01 4.26 2k51A1 GLY 70 HA3 0.16 0.01 0.26 -0.51 4.01 3.93 2k51A1 TYR 71 H 0.09 0.17 0.17 -0.55 8.29 8.18 2k51A1 TYR 71 HA 0.37 0.19 0.61 -0.75 4.56 4.97 2k51A1 TYR 71 HB2 0.07 -0.09 0.16 -0.04 3.06 3.16 2k51A1 TYR 71 HB3 0.13 0.05 -0.12 -0.04 2.98 3.01 2k51A1 TYR 71 HD2 0.13 0.08 -0.07 -0.04 7.15 7.25 2k51A1 TYR 71 HE2 0.07 0.03 -0.05 -0.04 6.85 6.86 2k51A1 CYS 72 H 0.34 0.82 0.34 -0.55 8.50 9.46 2k51A1 CYS 72 HA 0.12 -0.13 0.84 -0.75 4.58 4.66 2k51A1 CYS 72 HB2 0.13 0.11 -0.01 -0.04 2.97 3.15 2k51A1 CYS 72 HB3 0.10 -0.07 0.21 -0.04 2.97 3.17 2k51A1 ASP 73 H 0.10 0.11 -0.08 -0.55 8.40 7.97 2k51A1 ASP 73 HA 0.08 -0.02 0.95 -0.75 4.63 4.89 2k51A1 ASP 73 HB2 0.07 0.07 -0.14 -0.04 2.71 2.67 2k51A1 ASP 73 HB3 0.04 -0.18 0.02 -0.04 2.70 2.54 2k51A1 CYS 74 H 0.01 0.02 -0.06 -0.55 8.50 7.92 2k51A1 CYS 74 HA -0.05 -0.03 0.20 -0.75 4.58 3.94 2k51A1 CYS 74 HB2 0.01 0.38 0.36 -0.04 2.97 3.68 2k51A1 CYS 74 HB3 -0.01 -0.05 -0.01 -0.04 2.97 2.86 2k51A1 GLY 75 H -0.07 -0.02 0.10 -0.55 8.43 7.90 2k51A1 GLY 75 HA2 -0.08 0.00 0.35 -0.51 4.01 3.77 2k51A1 GLY 75 HA3 -0.07 0.19 0.51 -0.51 4.01 4.13 2k51A1 GLN 76 H -0.00 0.06 0.07 -0.55 8.47 8.05 2k51A1 GLN 76 HA -0.02 0.12 0.46 -0.75 4.36 4.17 2k51A1 GLN 76 HB2 0.05 -0.10 0.05 -0.04 2.15 2.11 2k51A1 GLN 76 HB3 0.14 -0.03 0.22 -0.04 2.02 2.31 2k51A1 GLN 76 HG2 -0.20 -0.00 -0.03 -0.04 2.40 2.13 2k51A1 GLN 76 HG3 -0.01 0.06 -0.20 -0.04 2.39 2.20 2k51A1 GLN 76 HE21 -0.11 0.03 -0.07 -0.04 6.97 6.78 2k51A1 GLN 76 HE22 -0.10 0.03 -0.04 -0.04 7.69 7.55 2k51A1 GLY 77 H -0.03 0.23 0.14 -0.55 8.43 8.22 2k51A1 GLY 77 HA2 -0.03 0.16 0.41 -0.51 4.01 4.05 2k51A1 GLY 77 HA3 -0.04 0.08 0.13 -0.51 4.01 3.67