============================================================================= 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 -7.338 5.654 2.896 -99.200 -91.000 TRP6 8 1.020 -6.617 4.972 5.037 -99.200 -91.000 HIS 20 0.900 4.876 -2.102 10.514 -99.200 -91.000 TRP 21 1.040 7.741 1.250 3.718 -99.200 -91.000 TRP6 21 1.020 7.510 0.923 1.398 -99.200 -91.000 PHE 27 1.000 14.374 -16.499 -1.007 -99.200 -91.000 TRP 36 1.040 11.763 -2.178 -1.782 -99.200 -91.000 TRP6 36 1.020 11.652 -2.456 0.553 -99.200 -91.000 HIS 44 0.900 7.413 4.976 8.292 -99.200 -91.000 PHE 46 1.000 2.597 7.847 4.618 -99.200 -91.000 TRP 57 1.040 6.147 2.537 -5.220 -99.200 -91.000 TRP6 57 1.020 7.353 0.607 -4.596 -99.200 -91.000 PHE 59 1.000 7.369 -3.761 -1.455 -99.200 -91.000 TYR 60 0.840 -0.776 -5.407 -2.191 -99.200 -91.000 TRP 69 1.040 5.635 -3.784 -6.468 -99.200 -91.000 TRP6 69 1.020 4.862 -2.154 -7.990 -99.200 -91.000 TYR 71 0.840 1.913 1.990 -9.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4rA4 ARG 1 HA 0.01 -0.05 0.15 -0.75 4.34 3.70 2k4rA4 ARG 1 HB2 0.00 -0.03 0.10 -0.04 1.90 1.94 2k4rA4 ARG 1 HB3 0.00 -0.01 0.05 -0.04 1.80 1.81 2k4rA4 ARG 1 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.58 2k4rA4 ARG 1 HG3 0.00 -0.02 -0.31 -0.04 1.67 1.31 2k4rA4 ARG 1 HD2 -0.00 0.06 -0.03 -0.04 3.22 3.20 2k4rA4 ARG 1 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2k4rA4 CYS 2 H 0.01 0.11 0.11 -0.55 8.50 8.19 2k4rA4 CYS 2 HA 0.02 0.22 0.93 -0.75 4.58 4.99 2k4rA4 CYS 2 HB2 0.02 -0.05 0.04 -0.04 2.97 2.93 2k4rA4 CYS 2 HB3 0.03 -0.17 0.07 -0.04 2.97 2.86 2k4rA4 GLY 3 H 0.02 -0.05 0.20 -0.55 8.43 8.05 2k4rA4 GLY 3 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 2k4rA4 GLY 3 HA3 -0.01 0.24 0.47 -0.51 4.01 4.21 2k4rA4 ALA 4 H 0.02 0.06 0.12 -0.55 8.40 8.05 2k4rA4 ALA 4 HA 0.02 0.25 0.77 -0.75 4.34 4.62 2k4rA4 ALA 4 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2k4rA4 GLY 5 H 0.03 -0.26 -0.23 -0.55 8.43 7.43 2k4rA4 GLY 5 HA2 0.08 -0.02 0.26 -0.51 4.01 3.83 2k4rA4 GLY 5 HA3 0.07 0.29 0.87 -0.51 4.01 4.74 2k4rA4 GLU 6 H 0.06 -0.18 0.15 -0.55 8.60 8.08 2k4rA4 GLU 6 HA 0.05 0.26 0.80 -0.75 4.29 4.64 2k4rA4 GLU 6 HB2 0.05 -0.19 0.13 -0.04 2.09 2.04 2k4rA4 GLU 6 HB3 0.05 0.12 -0.01 -0.04 1.99 2.11 2k4rA4 GLU 6 HG2 0.03 0.10 0.01 -0.04 2.34 2.45 2k4rA4 GLU 6 HG3 0.03 0.14 -0.03 -0.04 2.34 2.44 2k4rA4 PRO 7 HA 0.10 0.05 0.42 -0.51 4.44 4.50 2k4rA4 PRO 7 HB2 -0.03 -0.07 -0.05 -0.04 2.28 2.08 2k4rA4 PRO 7 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 2k4rA4 PRO 7 HG2 0.03 0.00 0.08 -0.04 2.03 2.10 2k4rA4 PRO 7 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2k4rA4 PRO 7 HD2 0.04 0.03 0.23 -0.04 3.68 3.94 2k4rA4 PRO 7 HD3 0.05 0.62 0.29 -0.04 3.65 4.58 2k4rA4 TRP 8 H 0.24 0.13 0.20 -0.55 7.97 8.00 2k4rA4 TRP 8 HA 0.02 0.20 0.71 -0.75 4.62 4.80 2k4rA4 TRP 8 HB2 0.00 0.19 0.10 -0.04 3.23 3.49 2k4rA4 TRP 8 HB3 -0.00 -0.11 0.10 -0.04 3.23 3.18 2k4rA4 TRP 8 HD1 0.01 0.06 -0.02 -0.04 7.22 7.23 2k4rA4 TRP 8 HE1 0.01 0.01 -0.02 -0.04 10.20 10.15 2k4rA4 TRP 8 HE3 0.03 -0.40 -0.38 -0.04 7.59 6.80 2k4rA4 TRP 8 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.40 2k4rA4 TRP 8 HZ3 0.05 -0.02 -0.10 -0.04 7.13 7.01 2k4rA4 TRP 8 HH2 0.03 0.02 -0.05 -0.04 7.19 7.15 2k4rA4 GLY 9 H 0.20 0.05 -0.05 -0.55 8.43 8.08 2k4rA4 GLY 9 HA2 -0.04 0.08 0.32 -0.51 4.01 3.86 2k4rA4 GLY 9 HA3 0.22 0.26 0.84 -0.51 4.01 4.83 2k4rA4 ASN 10 H 0.82 0.28 -0.13 -0.55 8.53 8.95 2k4rA4 ASN 10 HA 0.16 0.18 0.83 -0.75 4.76 5.17 2k4rA4 ASN 10 HB2 0.37 0.04 0.05 -0.04 2.88 3.29 2k4rA4 ASN 10 HB3 0.13 -0.01 0.21 -0.04 2.79 3.08 2k4rA4 ASN 10 HD21 0.08 -0.05 -0.14 -0.04 7.03 6.89 2k4rA4 ASN 10 HD22 0.25 0.61 -0.22 -0.04 7.74 8.34 2k4rA4 ALA 11 H 0.27 0.09 -0.32 -0.55 8.40 7.89 2k4rA4 ALA 11 HA -0.14 0.26 0.44 -0.75 4.34 4.15 2k4rA4 ALA 11 HB3 -0.63 0.00 -0.17 -0.04 1.41 0.58 2k4rA4 THR 12 H -0.08 0.93 0.06 -0.55 8.28 8.65 2k4rA4 THR 12 HA 0.05 0.03 0.41 -0.75 4.39 4.12 2k4rA4 THR 12 HB -0.02 0.02 -0.14 -0.04 4.32 4.14 2k4rA4 THR 12 HG23 0.24 0.03 -0.12 -0.04 1.22 1.33 2k4rA4 ASN 13 H 0.06 0.11 0.35 -0.55 8.53 8.51 2k4rA4 ASN 13 HA 0.06 -0.03 0.20 -0.75 4.76 4.23 2k4rA4 ASN 13 HB2 -0.03 0.04 -0.65 -0.04 2.88 2.19 2k4rA4 ASN 13 HB3 -0.05 -0.40 0.07 -0.04 2.79 2.37 2k4rA4 ASN 13 HD21 0.06 -0.09 -0.01 -0.04 7.03 6.95 2k4rA4 ASN 13 HD22 0.03 0.06 -0.13 -0.04 7.74 7.66 2k4rA4 LEU 14 H -0.07 0.10 0.11 -0.55 8.37 7.96 2k4rA4 LEU 14 HA -0.04 0.13 0.49 -0.75 4.35 4.17 2k4rA4 LEU 14 HB2 -0.05 0.12 0.15 -0.04 1.64 1.82 2k4rA4 LEU 14 HB3 -0.09 -0.02 0.03 -0.04 1.64 1.51 2k4rA4 LEU 14 HG -0.07 0.01 0.16 -0.04 1.64 1.69 2k4rA4 LEU 14 HD13 -0.02 0.02 0.09 -0.04 0.93 0.98 2k4rA4 LEU 14 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 2k4rA4 GLY 15 H -0.16 0.31 -0.83 -0.55 8.43 7.20 2k4rA4 GLY 15 HA2 -0.41 -0.09 0.01 -0.51 4.01 3.01 2k4rA4 GLY 15 HA3 -0.31 0.24 0.82 -0.51 4.01 4.25 2k4rA4 VAL 16 H -0.22 0.07 -0.08 -0.55 8.24 7.47 2k4rA4 VAL 16 HA -0.18 0.25 0.65 -0.75 4.13 4.09 2k4rA4 VAL 16 HB -0.43 -0.08 0.06 -0.04 2.12 1.63 2k4rA4 VAL 16 HG13 -0.23 0.01 -0.16 -0.04 0.97 0.54 2k4rA4 VAL 16 HG23 -0.29 0.01 -0.23 -0.04 0.95 0.40 2k4rA4 PRO 17 HA -0.09 0.32 0.41 -0.51 4.44 4.57 2k4rA4 PRO 17 HB2 -0.04 0.05 -0.02 -0.04 2.28 2.23 2k4rA4 PRO 17 HB3 -0.07 0.02 0.11 -0.04 2.02 2.05 2k4rA4 PRO 17 HG2 -0.03 0.17 0.16 -0.04 2.03 2.29 2k4rA4 PRO 17 HG3 -0.06 0.02 0.09 -0.04 2.03 2.04 2k4rA4 PRO 17 HD2 -0.10 0.09 0.21 -0.04 3.68 3.83 2k4rA4 PRO 17 HD3 -0.14 0.15 0.10 -0.04 3.65 3.72 2k4rA4 CYS 18 H -0.03 0.58 0.14 -0.55 8.50 8.65 2k4rA4 CYS 18 HA -0.09 0.09 0.49 -0.75 4.58 4.32 2k4rA4 CYS 18 HB2 -0.03 -0.03 0.05 -0.04 2.97 2.93 2k4rA4 CYS 18 HB3 -0.22 0.08 -0.05 -0.04 2.97 2.74 2k4rA4 LEU 19 H -0.20 0.78 0.47 -0.55 8.37 8.88 2k4rA4 LEU 19 HA -0.18 0.10 0.69 -0.75 4.35 4.21 2k4rA4 LEU 19 HB2 -0.08 -0.05 -0.06 -0.04 1.64 1.41 2k4rA4 LEU 19 HB3 -0.18 0.04 -0.15 -0.04 1.64 1.32 2k4rA4 LEU 19 HG -0.06 0.09 -0.07 -0.04 1.64 1.57 2k4rA4 LEU 19 HD13 0.02 -0.00 0.05 -0.04 0.93 0.95 2k4rA4 LEU 19 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.69 2k4rA4 HIS 20 H -0.03 0.11 0.08 -0.55 8.41 8.02 2k4rA4 HIS 20 HA -0.10 0.22 0.46 -0.75 4.63 4.45 2k4rA4 HIS 20 HB2 0.01 -0.06 0.07 -0.04 3.26 3.24 2k4rA4 HIS 20 HB3 0.06 0.13 -0.05 -0.04 3.20 3.30 2k4rA4 HIS 20 HD2 0.13 -0.13 -0.21 -0.04 6.97 6.71 2k4rA4 HIS 20 HE1 0.04 -0.01 -0.00 -0.04 7.75 7.74 2k4rA4 TRP 21 H 0.18 0.72 0.33 -0.55 7.97 8.65 2k4rA4 TRP 21 HA -0.05 0.04 0.25 -0.75 4.62 4.10 2k4rA4 TRP 21 HB2 0.06 0.08 -0.42 -0.04 3.23 2.90 2k4rA4 TRP 21 HB3 0.34 -0.08 -0.05 -0.04 3.23 3.39 2k4rA4 TRP 21 HD1 -0.27 0.49 -0.01 -0.04 7.22 7.38 2k4rA4 TRP 21 HE1 -0.06 0.28 0.13 -0.04 10.20 10.51 2k4rA4 TRP 21 HE3 -0.79 -0.00 0.02 -0.04 7.59 6.78 2k4rA4 TRP 21 HZ2 -0.29 0.17 0.29 -0.04 7.44 7.57 2k4rA4 TRP 21 HZ3 -0.81 -0.02 -0.01 -0.04 7.13 6.25 2k4rA4 TRP 21 HH2 -1.03 0.14 0.10 -0.04 7.19 6.36 2k4rA4 ASP 22 H 0.28 0.38 -0.19 -0.55 8.40 8.31 2k4rA4 ASP 22 HA 0.22 0.10 0.57 -0.75 4.63 4.77 2k4rA4 ASP 22 HB2 0.14 -0.16 -0.01 -0.04 2.71 2.65 2k4rA4 ASP 22 HB3 0.12 0.11 -0.02 -0.04 2.70 2.87 2k4rA4 GLU 23 H 0.14 0.41 -0.53 -0.55 8.60 8.07 2k4rA4 GLU 23 HA 0.06 0.15 0.59 -0.75 4.29 4.34 2k4rA4 GLU 23 HB2 0.07 0.05 0.05 -0.04 2.09 2.22 2k4rA4 GLU 23 HB3 0.05 -0.03 0.12 -0.04 1.99 2.09 2k4rA4 GLU 23 HG2 0.04 0.04 -0.14 -0.04 2.34 2.23 2k4rA4 GLU 23 HG3 0.11 -0.06 -0.09 -0.04 2.34 2.26 2k4rA4 VAL 24 H 0.13 0.15 -0.57 -0.55 8.24 7.41 2k4rA4 VAL 24 HA -0.08 0.10 0.58 -0.75 4.13 3.98 2k4rA4 VAL 24 HB 0.31 0.04 0.05 -0.04 2.12 2.48 2k4rA4 VAL 24 HG13 -0.37 0.01 -0.18 -0.04 0.97 0.38 2k4rA4 VAL 24 HG23 -0.54 -0.02 -0.09 -0.04 0.95 0.26 2k4rA4 PRO 25 HA 0.05 0.09 0.36 -0.51 4.44 4.43 2k4rA4 PRO 25 HB2 0.10 -0.01 -0.06 -0.04 2.28 2.27 2k4rA4 PRO 25 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 2k4rA4 PRO 25 HG2 0.03 0.01 -0.03 -0.04 2.03 2.00 2k4rA4 PRO 25 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 2k4rA4 PRO 25 HD2 -0.06 -0.00 0.19 -0.04 3.68 3.76 2k4rA4 PRO 25 HD3 -0.01 0.31 0.25 -0.04 3.65 4.17 2k4rA4 PRO 26 HA -0.05 0.08 0.39 -0.51 4.44 4.35 2k4rA4 PRO 26 HB2 -0.33 0.01 -0.03 -0.04 2.28 1.89 2k4rA4 PRO 26 HB3 -0.10 0.02 0.11 -0.04 2.02 2.00 2k4rA4 PRO 26 HG2 0.07 -0.01 0.07 -0.04 2.03 2.13 2k4rA4 PRO 26 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 2k4rA4 PRO 26 HD2 0.08 0.08 0.21 -0.04 3.68 4.00 2k4rA4 PRO 26 HD3 0.03 0.21 0.17 -0.04 3.65 4.01 2k4rA4 PHE 27 H 0.15 0.09 -0.27 -0.55 8.34 7.76 2k4rA4 PHE 27 HA 0.04 0.16 0.89 -0.75 4.62 4.96 2k4rA4 PHE 27 HB2 0.02 -0.03 0.14 -0.04 3.15 3.23 2k4rA4 PHE 27 HB3 0.02 0.03 0.01 -0.04 3.06 3.08 2k4rA4 PHE 27 HD2 0.02 0.01 -0.00 -0.04 7.28 7.27 2k4rA4 PHE 27 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 2k4rA4 PHE 27 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 2k4rA4 LEU 28 H 0.10 0.25 -0.03 -0.55 8.37 8.14 2k4rA4 LEU 28 HA 0.07 0.12 0.76 -0.75 4.35 4.56 2k4rA4 LEU 28 HB2 0.07 0.19 -0.08 -0.04 1.64 1.77 2k4rA4 LEU 28 HB3 0.13 0.09 -0.01 -0.04 1.64 1.81 2k4rA4 LEU 28 HG 0.13 -0.19 0.10 -0.04 1.64 1.64 2k4rA4 LEU 28 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.88 2k4rA4 LEU 28 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 2k4rA4 GLU 29 H 0.05 0.22 0.24 -0.55 8.60 8.57 2k4rA4 GLU 29 HA 0.06 0.07 0.49 -0.75 4.29 4.15 2k4rA4 GLU 29 HB2 0.01 0.10 0.23 -0.04 2.09 2.39 2k4rA4 GLU 29 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 2k4rA4 GLU 29 HG2 0.03 0.02 0.06 -0.04 2.34 2.41 2k4rA4 GLU 29 HG3 0.03 0.06 0.14 -0.04 2.34 2.53 2k4rA4 ARG 30 H 0.09 0.12 0.11 -0.55 8.46 8.24 2k4rA4 ARG 30 HA 0.09 0.15 0.81 -0.75 4.34 4.63 2k4rA4 ARG 30 HB2 0.03 -0.15 0.21 -0.04 1.90 1.96 2k4rA4 ARG 30 HB3 0.23 0.11 -0.08 -0.04 1.80 2.02 2k4rA4 ARG 30 HG2 -0.13 -0.04 -0.01 -0.04 1.67 1.45 2k4rA4 ARG 30 HG3 -0.48 0.02 0.07 -0.04 1.67 1.23 2k4rA4 ARG 30 HD2 0.00 0.08 0.10 -0.04 3.22 3.35 2k4rA4 ARG 30 HD3 -0.13 -0.02 0.04 -0.04 3.22 3.07 2k4rA4 SER 31 H 0.20 0.11 0.15 -0.55 8.46 8.38 2k4rA4 SER 31 HA 0.24 0.21 0.82 -0.75 4.49 5.01 2k4rA4 SER 31 HB2 0.13 0.02 0.07 -0.04 3.95 4.12 2k4rA4 SER 31 HB3 0.16 -0.05 0.09 -0.04 3.93 4.08 2k4rA4 PRO 32 HA -0.60 0.10 0.56 -0.51 4.44 3.99 2k4rA4 PRO 32 HB2 0.36 0.15 0.05 -0.04 2.28 2.79 2k4rA4 PRO 32 HB3 0.37 -0.01 0.08 -0.04 2.02 2.42 2k4rA4 PRO 32 HG2 0.43 -0.01 0.05 -0.04 2.03 2.46 2k4rA4 PRO 32 HG3 0.76 0.05 0.06 -0.04 2.03 2.86 2k4rA4 PRO 32 HD2 0.21 0.07 0.19 -0.04 3.68 4.11 2k4rA4 PRO 32 HD3 0.32 0.27 0.25 -0.04 3.65 4.45 2k4rA4 PRO 33 HA -0.09 0.09 0.33 -0.51 4.44 4.26 2k4rA4 PRO 33 HB2 -0.27 0.00 -0.08 -0.04 2.28 1.90 2k4rA4 PRO 33 HB3 -0.20 0.03 0.07 -0.04 2.02 1.88 2k4rA4 PRO 33 HG2 -1.35 0.02 0.03 -0.04 2.03 0.68 2k4rA4 PRO 33 HG3 -0.85 0.07 0.06 -0.04 2.03 1.26 2k4rA4 PRO 33 HD2 -1.03 0.08 0.15 -0.04 3.68 2.84 2k4rA4 PRO 33 HD3 -1.96 0.14 0.23 -0.04 3.65 2.02 2k4rA4 ALA 34 H 0.01 0.18 -0.26 -0.55 8.40 7.78 2k4rA4 ALA 34 HA 0.04 0.14 0.34 -0.75 4.34 4.10 2k4rA4 ALA 34 HB3 0.05 0.02 -0.05 -0.04 1.41 1.39 2k4rA4 SER 35 H 0.03 0.16 0.10 -0.55 8.46 8.20 2k4rA4 SER 35 HA -0.06 0.10 0.60 -0.75 4.49 4.38 2k4rA4 SER 35 HB2 -0.06 0.09 0.14 -0.04 3.95 4.07 2k4rA4 SER 35 HB3 -0.04 0.02 0.19 -0.04 3.93 4.06 2k4rA4 TRP 36 H -0.29 0.27 0.23 -0.55 7.97 7.64 2k4rA4 TRP 36 HA -0.04 0.19 0.66 -0.75 4.62 4.68 2k4rA4 TRP 36 HB2 -0.17 -0.02 0.19 -0.04 3.23 3.19 2k4rA4 TRP 36 HB3 0.23 0.08 0.04 -0.04 3.23 3.55 2k4rA4 TRP 36 HD1 0.35 0.13 0.12 -0.04 7.22 7.78 2k4rA4 TRP 36 HE1 0.17 0.08 0.01 -0.04 10.20 10.41 2k4rA4 TRP 36 HE3 -0.01 -0.15 -0.05 -0.04 7.59 7.34 2k4rA4 TRP 36 HZ2 -0.18 0.09 -0.06 -0.04 7.44 7.24 2k4rA4 TRP 36 HZ3 0.32 -0.06 -0.02 -0.04 7.13 7.33 2k4rA4 TRP 36 HH2 0.03 0.30 0.10 -0.04 7.19 7.58 2k4rA4 ALA 37 H -0.33 0.11 -0.34 -0.55 8.40 7.29 2k4rA4 ALA 37 HA -0.32 0.12 0.50 -0.75 4.34 3.88 2k4rA4 ALA 37 HB3 -0.27 0.04 0.06 -0.04 1.41 1.19 2k4rA4 GLU 38 H -0.07 0.12 -0.57 -0.55 8.60 7.53 2k4rA4 GLU 38 HA -0.08 0.17 0.56 -0.75 4.29 4.18 2k4rA4 GLU 38 HB2 -0.03 0.05 -0.02 -0.04 2.09 2.05 2k4rA4 GLU 38 HB3 -0.04 0.03 0.07 -0.04 1.99 2.00 2k4rA4 GLU 38 HG2 -0.05 -0.05 -0.05 -0.04 2.34 2.14 2k4rA4 GLU 38 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.29 2k4rA4 LEU 39 H -0.11 0.37 -0.38 -0.55 8.37 7.69 2k4rA4 LEU 39 HA -0.25 0.09 0.49 -0.75 4.35 3.92 2k4rA4 LEU 39 HB2 -0.60 0.09 0.15 -0.04 1.64 1.24 2k4rA4 LEU 39 HB3 -0.96 0.01 0.05 -0.04 1.64 0.70 2k4rA4 LEU 39 HG -0.17 -0.09 0.12 -0.04 1.64 1.45 2k4rA4 LEU 39 HD13 -1.19 0.01 0.08 -0.04 0.93 -0.21 2k4rA4 LEU 39 HD23 -0.30 -0.02 -0.14 -0.04 0.89 0.39 2k4rA4 ARG 40 H -0.18 0.14 -0.23 -0.55 8.46 7.63 2k4rA4 ARG 40 HA -0.08 0.02 0.25 -0.75 4.34 3.77 2k4rA4 ARG 40 HB2 -0.07 0.06 -0.26 -0.04 1.90 1.57 2k4rA4 ARG 40 HB3 -0.07 0.21 -0.30 -0.04 1.80 1.60 2k4rA4 ARG 40 HG2 -0.01 -0.01 0.15 -0.04 1.67 1.77 2k4rA4 ARG 40 HG3 -0.03 -0.04 0.07 -0.04 1.67 1.62 2k4rA4 ARG 40 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 2k4rA4 ARG 40 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 2k4rA4 GLY 41 H -0.45 0.05 -0.30 -0.55 8.43 7.18 2k4rA4 GLY 41 HA2 -0.13 0.25 0.77 -0.51 4.01 4.39 2k4rA4 GLY 41 HA3 -0.66 0.08 0.21 -0.51 4.01 3.13 2k4rA4 GLN 42 H 0.00 0.07 -0.38 -0.55 8.47 7.62 2k4rA4 GLN 42 HA 0.30 -0.08 0.13 -0.75 4.36 3.95 2k4rA4 GLN 42 HB2 0.07 0.07 0.06 -0.04 2.15 2.31 2k4rA4 GLN 42 HB3 0.11 0.02 -0.02 -0.04 2.02 2.08 2k4rA4 GLN 42 HG2 0.04 -0.10 0.01 -0.04 2.40 2.31 2k4rA4 GLN 42 HG3 0.03 0.05 0.01 -0.04 2.39 2.43 2k4rA4 GLN 42 HE21 0.03 -0.06 0.02 -0.04 6.97 6.92 2k4rA4 GLN 42 HE22 0.10 0.09 -0.06 -0.04 7.69 7.77 2k4rA4 PRO 43 HA 0.10 0.02 0.28 -0.51 4.44 4.33 2k4rA4 PRO 43 HB2 0.17 0.03 -0.05 -0.04 2.28 2.39 2k4rA4 PRO 43 HB3 0.10 -0.01 0.08 -0.04 2.02 2.15 2k4rA4 PRO 43 HG2 0.38 0.07 -0.09 -0.04 2.03 2.35 2k4rA4 PRO 43 HG3 0.13 0.04 -0.01 -0.04 2.03 2.15 2k4rA4 PRO 43 HD2 0.11 0.04 -0.38 -0.04 3.68 3.40 2k4rA4 PRO 43 HD3 0.09 0.08 0.04 -0.04 3.65 3.82 2k4rA4 HIS 44 H 0.12 0.44 -0.56 -0.55 8.41 7.86 2k4rA4 HIS 44 HA 0.45 0.17 0.90 -0.75 4.63 5.39 2k4rA4 HIS 44 HB2 0.20 -0.06 0.14 -0.04 3.26 3.50 2k4rA4 HIS 44 HB3 0.15 -0.02 -0.19 -0.04 3.20 3.10 2k4rA4 HIS 44 HD2 0.28 0.22 -0.40 -0.04 6.97 7.03 2k4rA4 HIS 44 HE1 0.05 0.08 -0.02 -0.04 7.75 7.82 2k4rA4 ASN 45 H 0.37 0.21 0.16 -0.55 8.53 8.72 2k4rA4 ASN 45 HA -0.05 0.13 0.79 -0.75 4.76 4.89 2k4rA4 ASN 45 HB2 -0.24 0.06 -0.36 -0.04 2.88 2.30 2k4rA4 ASN 45 HB3 -0.54 -0.10 -0.61 -0.04 2.79 1.49 2k4rA4 ASN 45 HD21 -0.23 0.76 0.05 -0.04 7.03 7.58 2k4rA4 ASN 45 HD22 -0.11 -0.10 0.01 -0.04 7.74 7.50 2k4rA4 PHE 46 H 0.26 0.22 0.09 -0.55 8.34 8.36 2k4rA4 PHE 46 HA 0.20 0.10 0.43 -0.75 4.62 4.59 2k4rA4 PHE 46 HB2 0.39 0.24 0.04 -0.04 3.15 3.79 2k4rA4 PHE 46 HB3 0.52 -0.03 -0.19 -0.04 3.06 3.31 2k4rA4 PHE 46 HD2 0.17 -0.01 -0.06 -0.04 7.28 7.34 2k4rA4 PHE 46 HE2 0.05 -0.04 0.02 -0.04 7.38 7.37 2k4rA4 PHE 46 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.30 2k4rA4 CYS 47 H -0.52 0.47 0.21 -0.55 8.50 8.11 2k4rA4 CYS 47 HA 0.05 0.03 0.17 -0.75 4.58 4.07 2k4rA4 CYS 47 HB2 -0.49 0.03 0.04 -0.04 2.97 2.51 2k4rA4 CYS 47 HB3 -0.09 -0.05 -0.23 -0.04 2.97 2.57 2k4rA4 ARG 48 H -0.10 0.69 0.33 -0.55 8.46 8.83 2k4rA4 ARG 48 HA -0.10 0.16 0.91 -0.75 4.34 4.56 2k4rA4 ARG 48 HB2 -0.89 -0.02 0.22 -0.04 1.90 1.17 2k4rA4 ARG 48 HB3 -0.51 -0.02 0.09 -0.04 1.80 1.32 2k4rA4 ARG 48 HG2 0.09 0.25 -0.56 -0.04 1.67 1.41 2k4rA4 ARG 48 HG3 -1.31 -0.16 -0.06 -0.04 1.67 0.10 2k4rA4 ARG 48 HD2 0.06 -0.06 -0.14 -0.04 3.22 3.04 2k4rA4 ARG 48 HD3 -0.29 0.30 -0.03 -0.04 3.22 3.16 2k4rA4 SER 49 H -0.07 0.27 0.00 -0.55 8.46 8.12 2k4rA4 SER 49 HA -0.07 0.10 0.18 -0.75 4.49 3.94 2k4rA4 SER 49 HB2 0.08 -0.03 -0.21 -0.04 3.95 3.75 2k4rA4 SER 49 HB3 0.13 -0.10 -0.24 -0.04 3.93 3.67 2k4rA4 PRO 50 HA 0.01 0.15 0.69 -0.51 4.44 4.78 2k4rA4 PRO 50 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 2k4rA4 PRO 50 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2k4rA4 PRO 50 HG2 -0.03 0.04 0.01 -0.04 2.03 2.00 2k4rA4 PRO 50 HG3 -0.06 0.12 0.04 -0.04 2.03 2.09 2k4rA4 PRO 50 HD2 -0.00 0.11 0.18 -0.04 3.68 3.93 2k4rA4 PRO 50 HD3 -0.11 0.10 0.03 -0.04 3.65 3.63 2k4rA4 ASP 51 H 0.04 0.28 0.12 -0.55 8.40 8.29 2k4rA4 ASP 51 HA 0.06 0.13 0.37 -0.75 4.63 4.43 2k4rA4 ASP 51 HB2 0.03 0.17 -0.15 -0.04 2.71 2.72 2k4rA4 ASP 51 HB3 0.03 0.00 -0.08 -0.04 2.70 2.62 2k4rA4 GLY 52 H 0.06 0.23 0.02 -0.55 8.43 8.19 2k4rA4 GLY 52 HA2 0.05 0.07 0.35 -0.51 4.01 3.98 2k4rA4 GLY 52 HA3 0.09 0.22 0.84 -0.51 4.01 4.65 2k4rA4 ALA 53 H 0.15 0.19 -0.25 -0.55 8.40 7.95 2k4rA4 ALA 53 HA 0.10 0.26 0.88 -0.75 4.34 4.82 2k4rA4 ALA 53 HB3 0.22 0.04 0.02 -0.04 1.41 1.65 2k4rA4 GLY 54 H 0.11 -0.08 -0.22 -0.55 8.43 7.69 2k4rA4 GLY 54 HA2 0.08 0.03 0.19 -0.51 4.01 3.80 2k4rA4 GLY 54 HA3 0.07 0.12 0.35 -0.51 4.01 4.04 2k4rA4 ARG 55 H 0.19 -0.07 -0.66 -0.55 8.46 7.37 2k4rA4 ARG 55 HA 0.13 0.27 0.73 -0.75 4.34 4.72 2k4rA4 ARG 55 HB2 0.10 0.14 -0.33 -0.04 1.90 1.77 2k4rA4 ARG 55 HB3 0.21 -0.01 -0.18 -0.04 1.80 1.78 2k4rA4 ARG 55 HG2 0.38 -0.06 -0.32 -0.04 1.67 1.62 2k4rA4 ARG 55 HG3 0.17 0.09 -0.15 -0.04 1.67 1.74 2k4rA4 ARG 55 HD2 0.09 -0.14 -0.22 -0.04 3.22 2.90 2k4rA4 ARG 55 HD3 0.05 -0.12 -0.18 -0.04 3.22 2.93 2k4rA4 PRO 56 HA 0.10 0.07 0.01 -0.51 4.44 4.11 2k4rA4 PRO 56 HB2 -0.00 -0.07 -0.21 -0.04 2.28 1.95 2k4rA4 PRO 56 HB3 0.01 0.05 -0.15 -0.04 2.02 1.89 2k4rA4 PRO 56 HG2 0.08 0.02 0.02 -0.04 2.03 2.11 2k4rA4 PRO 56 HG3 0.04 0.12 0.03 -0.04 2.03 2.18 2k4rA4 PRO 56 HD2 0.11 0.12 0.21 -0.04 3.68 4.08 2k4rA4 PRO 56 HD3 0.09 0.21 0.09 -0.04 3.65 4.00 2k4rA4 TRP 57 H -0.16 0.56 0.23 -0.55 7.97 8.05 2k4rA4 TRP 57 HA 0.06 0.04 0.84 -0.75 4.62 4.81 2k4rA4 TRP 57 HB2 -0.00 0.07 -0.11 -0.04 3.23 3.14 2k4rA4 TRP 57 HB3 -0.07 -0.02 -0.13 -0.04 3.23 2.97 2k4rA4 TRP 57 HD1 -0.04 0.16 0.03 -0.04 7.22 7.34 2k4rA4 TRP 57 HE1 -0.15 -0.05 0.03 -0.04 10.20 9.99 2k4rA4 TRP 57 HE3 -0.36 0.03 -0.25 -0.04 7.59 6.97 2k4rA4 TRP 57 HZ2 -0.20 -0.02 -0.04 -0.04 7.44 7.13 2k4rA4 TRP 57 HZ3 -1.60 -0.01 -0.12 -0.04 7.13 5.37 2k4rA4 TRP 57 HH2 -0.29 -0.01 -0.00 -0.04 7.19 6.85 2k4rA4 CYS 58 H 0.23 0.53 0.30 -0.55 8.50 9.01 2k4rA4 CYS 58 HA -0.21 0.20 0.68 -0.75 4.58 4.50 2k4rA4 CYS 58 HB2 -0.56 0.06 0.06 -0.04 2.97 2.49 2k4rA4 CYS 58 HB3 -0.01 -0.03 -0.30 -0.04 2.97 2.60 2k4rA4 PHE 59 H -1.01 0.21 0.14 -0.55 8.34 7.12 2k4rA4 PHE 59 HA -0.17 0.16 1.01 -0.75 4.62 4.87 2k4rA4 PHE 59 HB2 -0.76 0.01 0.05 -0.04 3.15 2.41 2k4rA4 PHE 59 HB3 -0.35 0.08 -0.13 -0.04 3.06 2.62 2k4rA4 PHE 59 HD2 -0.63 -0.01 -0.23 -0.04 7.28 6.37 2k4rA4 PHE 59 HE2 -0.89 0.01 -0.09 -0.04 7.38 6.37 2k4rA4 PHE 59 HZ -0.21 -0.00 -0.05 -0.04 7.32 7.02 2k4rA4 TYR 60 H -0.43 0.80 0.40 -0.55 8.29 8.51 2k4rA4 TYR 60 HA -0.11 0.17 1.00 -0.75 4.56 4.87 2k4rA4 TYR 60 HB2 -0.07 0.09 -0.22 -0.04 3.06 2.81 2k4rA4 TYR 60 HB3 -0.08 -0.06 -0.19 -0.04 2.98 2.61 2k4rA4 TYR 60 HD2 -0.05 -0.00 -0.32 -0.04 7.15 6.74 2k4rA4 TYR 60 HE2 -0.12 0.02 -0.38 -0.04 6.85 6.33 2k4rA4 ARG 61 H 0.06 0.57 0.21 -0.55 8.46 8.74 2k4rA4 ARG 61 HA 0.02 0.29 1.12 -0.75 4.34 5.02 2k4rA4 ARG 61 HB2 -0.02 -0.01 0.02 -0.04 1.90 1.85 2k4rA4 ARG 61 HB3 -0.00 0.00 0.07 -0.04 1.80 1.82 2k4rA4 ARG 61 HG2 0.01 -0.06 -0.48 -0.04 1.67 1.10 2k4rA4 ARG 61 HG3 0.01 0.08 0.03 -0.04 1.67 1.74 2k4rA4 ARG 61 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.08 2k4rA4 ARG 61 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.08 2k4rA4 ASN 62 H 0.05 0.78 0.33 -0.55 8.53 9.15 2k4rA4 ASN 62 HA 0.03 0.23 0.92 -0.75 4.76 5.18 2k4rA4 ASN 62 HB2 0.04 -0.26 0.20 -0.04 2.88 2.83 2k4rA4 ASN 62 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 2k4rA4 ASN 62 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 2k4rA4 ASN 62 HD22 0.09 0.04 -0.08 -0.04 7.74 7.75 2k4rA4 ALA 63 H -0.00 0.24 0.17 -0.55 8.40 8.26 2k4rA4 ALA 63 HA 0.00 0.16 0.47 -0.75 4.34 4.22 2k4rA4 ALA 63 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 2k4rA4 GLN 64 H 0.01 -0.13 -0.93 -0.55 8.47 6.88 2k4rA4 GLN 64 HA -0.00 0.25 0.81 -0.75 4.36 4.67 2k4rA4 GLN 64 HB2 0.01 -0.08 -0.02 -0.04 2.15 2.01 2k4rA4 GLN 64 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 2k4rA4 GLN 64 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 2k4rA4 GLN 64 HG3 -0.01 0.09 -0.10 -0.04 2.39 2.33 2k4rA4 GLN 64 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 2k4rA4 GLN 64 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.65 2k4rA4 GLY 65 H 0.01 0.37 -0.08 -0.55 8.43 8.18 2k4rA4 GLY 65 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 2k4rA4 GLY 65 HA3 0.00 0.20 0.82 -0.51 4.01 4.52 2k4rA4 LYS 66 H 0.02 -0.11 0.08 -0.55 8.42 7.85 2k4rA4 LYS 66 HA 0.01 0.23 0.83 -0.75 4.32 4.63 2k4rA4 LYS 66 HB2 0.06 -0.09 0.03 -0.04 1.87 1.84 2k4rA4 LYS 66 HB3 0.02 0.02 0.01 -0.04 1.79 1.81 2k4rA4 LYS 66 HG2 0.01 0.11 -0.13 -0.04 1.46 1.41 2k4rA4 LYS 66 HG3 0.02 -0.09 -0.14 -0.04 1.46 1.20 2k4rA4 LYS 66 HD2 0.01 0.04 -0.06 -0.04 1.69 1.64 2k4rA4 LYS 66 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.58 2k4rA4 LYS 66 HE2 0.03 0.01 -0.05 -0.04 2.99 2.93 2k4rA4 LYS 66 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.90 2k4rA4 VAL 67 H -0.02 0.17 0.13 -0.55 8.24 7.97 2k4rA4 VAL 67 HA -0.10 0.38 0.91 -0.75 4.13 4.56 2k4rA4 VAL 67 HB -0.03 -0.06 0.22 -0.04 2.12 2.21 2k4rA4 VAL 67 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.75 2k4rA4 VAL 67 HG23 -0.02 0.02 -0.20 -0.04 0.95 0.71 2k4rA4 ASP 68 H -0.55 0.55 0.25 -0.55 8.40 8.10 2k4rA4 ASP 68 HA -0.05 0.13 0.93 -0.75 4.63 4.89 2k4rA4 ASP 68 HB2 -0.51 -0.02 -0.04 -0.04 2.71 2.10 2k4rA4 ASP 68 HB3 -0.40 0.10 0.09 -0.04 2.70 2.45 2k4rA4 TRP 69 H -0.30 0.15 0.17 -0.55 7.97 7.44 2k4rA4 TRP 69 HA -0.43 0.21 1.20 -0.75 4.62 4.85 2k4rA4 TRP 69 HB2 -0.36 0.04 -0.06 -0.04 3.23 2.80 2k4rA4 TRP 69 HB3 -1.49 -0.01 -0.08 -0.04 3.23 1.62 2k4rA4 TRP 69 HD1 0.06 0.01 -0.23 -0.04 7.22 7.02 2k4rA4 TRP 69 HE1 -0.12 0.52 -0.06 -0.04 10.20 10.50 2k4rA4 TRP 69 HE3 -0.63 0.01 -0.38 -0.04 7.59 6.54 2k4rA4 TRP 69 HZ2 -0.25 0.05 0.01 -0.04 7.44 7.21 2k4rA4 TRP 69 HZ3 -1.69 -0.02 -0.11 -0.04 7.13 5.27 2k4rA4 TRP 69 HH2 -0.38 0.01 -0.03 -0.04 7.19 6.76 2k4rA4 GLY 70 H 0.29 0.77 0.38 -0.55 8.43 9.32 2k4rA4 GLY 70 HA2 -0.11 0.11 0.74 -0.51 4.01 4.24 2k4rA4 GLY 70 HA3 0.22 0.02 0.26 -0.51 4.01 4.00 2k4rA4 TYR 71 H 0.22 0.21 0.17 -0.55 8.29 8.33 2k4rA4 TYR 71 HA 0.35 0.13 0.54 -0.75 4.56 4.82 2k4rA4 TYR 71 HB2 0.08 0.08 0.14 -0.04 3.06 3.31 2k4rA4 TYR 71 HB3 0.13 0.01 -0.10 -0.04 2.98 2.98 2k4rA4 TYR 71 HD2 0.09 0.13 -0.02 -0.04 7.15 7.31 2k4rA4 TYR 71 HE2 0.04 0.00 -0.04 -0.04 6.85 6.81 2k4rA4 CYS 72 H 0.30 0.88 0.32 -0.55 8.50 9.45 2k4rA4 CYS 72 HA 0.13 -0.21 1.04 -0.75 4.58 4.78 2k4rA4 CYS 72 HB2 0.11 0.14 0.12 -0.04 2.97 3.30 2k4rA4 CYS 72 HB3 0.10 -0.17 0.20 -0.04 2.97 3.06 2k4rA4 ASP 73 H 0.13 0.20 -0.34 -0.55 8.40 7.85 2k4rA4 ASP 73 HA 0.08 0.16 0.75 -0.75 4.63 4.87 2k4rA4 ASP 73 HB2 0.08 0.11 -0.17 -0.04 2.71 2.69 2k4rA4 ASP 73 HB3 0.04 -0.04 -0.01 -0.04 2.70 2.65 2k4rA4 CYS 74 H 0.03 -0.07 0.07 -0.55 8.50 7.98 2k4rA4 CYS 74 HA 0.03 0.32 0.62 -0.75 4.58 4.80 2k4rA4 CYS 74 HB2 0.02 -0.08 0.03 -0.04 2.97 2.89 2k4rA4 CYS 74 HB3 0.02 0.06 0.02 -0.04 2.97 3.02 2k4rA4 GLY 75 H 0.00 -0.06 -0.01 -0.55 8.43 7.81 2k4rA4 GLY 75 HA2 -0.02 0.13 0.51 -0.51 4.01 4.13 2k4rA4 GLY 75 HA3 -0.02 0.10 0.37 -0.51 4.01 3.95 2k4rA4 GLN 76 H -0.00 0.17 -0.13 -0.55 8.47 7.96 2k4rA4 GLN 76 HA -0.07 0.22 0.82 -0.75 4.36 4.57 2k4rA4 GLN 76 HB2 -0.11 -0.00 -0.15 -0.04 2.15 1.85 2k4rA4 GLN 76 HB3 -0.06 -0.10 0.07 -0.04 2.02 1.89 2k4rA4 GLN 76 HG2 -0.59 0.01 -0.04 -0.04 2.40 1.74 2k4rA4 GLN 76 HG3 -0.59 0.01 -0.17 -0.04 2.39 1.60 2k4rA4 GLN 76 HE21 -0.14 0.14 -0.15 -0.04 6.97 6.79 2k4rA4 GLN 76 HE22 -0.11 -0.00 0.01 -0.04 7.69 7.55 2k4rA4 GLY 77 H -0.04 0.20 -0.05 -0.55 8.43 7.99 2k4rA4 GLY 77 HA2 0.03 0.23 0.70 -0.51 4.01 4.46 2k4rA4 GLY 77 HA3 -0.04 0.07 0.15 -0.51 4.01 3.67