============================================================================= 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 -7.470 5.251 2.902 -99.200 -91.000 TRP6 8 1.020 -7.062 4.134 4.940 -99.200 -91.000 HIS 20 0.900 4.884 -1.472 10.494 -99.200 -91.000 TRP 21 1.040 7.784 1.201 3.709 -99.200 -91.000 TRP6 21 1.020 7.565 0.688 1.424 -99.200 -91.000 PHE 27 1.000 14.989 -15.797 0.086 -99.200 -91.000 TRP 36 1.040 11.909 -2.527 -1.528 -99.200 -91.000 TRP6 36 1.020 11.933 -2.673 0.823 -99.200 -91.000 HIS 44 0.900 7.093 5.081 7.988 -99.200 -91.000 PHE 46 1.000 2.421 7.689 4.334 -99.200 -91.000 TRP 57 1.040 6.469 2.365 -5.342 -99.200 -91.000 TRP6 57 1.020 7.593 0.327 -4.936 -99.200 -91.000 PHE 59 1.000 7.496 -3.884 -1.496 -99.200 -91.000 TYR 60 0.840 -0.698 -5.434 -2.459 -99.200 -91.000 TRP 69 1.040 5.223 -4.255 -6.957 -99.200 -91.000 TRP6 69 1.020 4.808 -2.514 -8.493 -99.200 -91.000 TYR 71 0.840 2.606 2.189 -9.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4rA7 ARG 1 HA -0.01 -0.02 0.18 -0.75 4.34 3.74 2k4rA7 ARG 1 HB2 -0.01 -0.00 0.01 -0.04 1.90 1.86 2k4rA7 ARG 1 HB3 0.00 -0.22 0.00 -0.04 1.80 1.54 2k4rA7 ARG 1 HG2 -0.00 -0.07 -0.07 -0.04 1.67 1.48 2k4rA7 ARG 1 HG3 0.00 0.06 -0.23 -0.04 1.67 1.45 2k4rA7 ARG 1 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2k4rA7 ARG 1 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 2k4rA7 CYS 2 H 0.02 0.08 -0.07 -0.55 8.50 7.98 2k4rA7 CYS 2 HA 0.02 0.08 0.88 -0.75 4.58 4.80 2k4rA7 CYS 2 HB2 0.04 0.29 0.29 -0.04 2.97 3.54 2k4rA7 CYS 2 HB3 0.04 -0.02 0.07 -0.04 2.97 3.02 2k4rA7 GLY 3 H 0.02 0.11 0.17 -0.55 8.43 8.19 2k4rA7 GLY 3 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 2k4rA7 GLY 3 HA3 0.03 0.08 0.49 -0.51 4.01 4.11 2k4rA7 ALA 4 H 0.03 0.13 0.02 -0.55 8.40 8.03 2k4rA7 ALA 4 HA 0.02 0.18 0.76 -0.75 4.34 4.55 2k4rA7 ALA 4 HB3 0.03 0.00 0.14 -0.04 1.41 1.53 2k4rA7 GLY 5 H 0.03 0.37 -0.54 -0.55 8.43 7.74 2k4rA7 GLY 5 HA2 0.06 -0.02 0.32 -0.51 4.01 3.86 2k4rA7 GLY 5 HA3 0.07 0.16 0.79 -0.51 4.01 4.51 2k4rA7 GLU 6 H 0.05 0.38 0.15 -0.55 8.60 8.64 2k4rA7 GLU 6 HA 0.06 0.13 0.61 -0.75 4.29 4.33 2k4rA7 GLU 6 HB2 0.04 -0.20 0.05 -0.04 2.09 1.94 2k4rA7 GLU 6 HB3 0.05 0.12 0.08 -0.04 1.99 2.21 2k4rA7 GLU 6 HG2 0.06 0.05 -0.32 -0.04 2.34 2.09 2k4rA7 GLU 6 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 2k4rA7 PRO 7 HA 0.07 -0.01 0.56 -0.51 4.44 4.56 2k4rA7 PRO 7 HB2 -0.19 -0.16 0.05 -0.04 2.28 1.94 2k4rA7 PRO 7 HB3 -0.04 0.05 0.10 -0.04 2.02 2.08 2k4rA7 PRO 7 HG2 0.03 -0.02 0.09 -0.04 2.03 2.08 2k4rA7 PRO 7 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 2k4rA7 PRO 7 HD2 0.06 0.00 0.26 -0.04 3.68 3.96 2k4rA7 PRO 7 HD3 0.06 0.58 0.45 -0.04 3.65 4.69 2k4rA7 TRP 8 H 0.22 0.09 0.23 -0.55 7.97 7.96 2k4rA7 TRP 8 HA 0.01 0.19 0.66 -0.75 4.62 4.73 2k4rA7 TRP 8 HB2 -0.01 -0.05 0.08 -0.04 3.23 3.21 2k4rA7 TRP 8 HB3 -0.02 0.31 0.02 -0.04 3.23 3.50 2k4rA7 TRP 8 HD1 0.00 0.03 0.00 -0.04 7.22 7.22 2k4rA7 TRP 8 HE1 0.01 0.01 -0.01 -0.04 10.20 10.16 2k4rA7 TRP 8 HE3 0.00 -0.19 -0.37 -0.04 7.59 6.99 2k4rA7 TRP 8 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 2k4rA7 TRP 8 HZ3 0.02 -0.01 -0.18 -0.04 7.13 6.91 2k4rA7 TRP 8 HH2 0.01 0.01 -0.05 -0.04 7.19 7.12 2k4rA7 GLY 9 H 0.05 0.04 -0.13 -0.55 8.43 7.84 2k4rA7 GLY 9 HA2 -0.19 0.08 0.27 -0.51 4.01 3.67 2k4rA7 GLY 9 HA3 0.11 0.25 0.91 -0.51 4.01 4.77 2k4rA7 ASN 10 H 0.31 0.32 -0.04 -0.55 8.53 8.57 2k4rA7 ASN 10 HA 0.11 0.17 0.80 -0.75 4.76 5.09 2k4rA7 ASN 10 HB2 0.24 0.03 0.09 -0.04 2.88 3.20 2k4rA7 ASN 10 HB3 0.11 0.02 0.24 -0.04 2.79 3.13 2k4rA7 ASN 10 HD21 0.14 0.08 0.02 -0.04 7.03 7.22 2k4rA7 ASN 10 HD22 0.12 -0.03 0.02 -0.04 7.74 7.81 2k4rA7 ALA 11 H 0.35 0.12 -0.62 -0.55 8.40 7.71 2k4rA7 ALA 11 HA -0.00 0.16 0.25 -0.75 4.34 3.99 2k4rA7 ALA 11 HB3 -0.32 0.04 -0.25 -0.04 1.41 0.84 2k4rA7 THR 12 H -0.02 0.58 0.06 -0.55 8.28 8.35 2k4rA7 THR 12 HA 0.05 0.01 0.66 -0.75 4.39 4.35 2k4rA7 THR 12 HB -0.03 0.05 -0.06 -0.04 4.32 4.25 2k4rA7 THR 12 HG23 0.11 0.01 -0.19 -0.04 1.22 1.10 2k4rA7 ASN 13 H 0.07 0.13 0.16 -0.55 8.53 8.35 2k4rA7 ASN 13 HA -0.12 0.09 0.23 -0.75 4.76 4.21 2k4rA7 ASN 13 HB2 0.07 0.08 -0.05 -0.04 2.88 2.93 2k4rA7 ASN 13 HB3 0.23 0.04 0.05 -0.04 2.79 3.06 2k4rA7 ASN 13 HD21 0.03 0.13 -0.29 -0.04 7.03 6.86 2k4rA7 ASN 13 HD22 0.06 -0.27 -0.57 -0.04 7.74 6.92 2k4rA7 LEU 14 H -0.05 -0.05 -0.54 -0.55 8.37 7.18 2k4rA7 LEU 14 HA -0.08 0.19 0.55 -0.75 4.35 4.26 2k4rA7 LEU 14 HB2 -0.07 -0.08 -0.05 -0.04 1.64 1.41 2k4rA7 LEU 14 HB3 -0.14 -0.05 -0.15 -0.04 1.64 1.26 2k4rA7 LEU 14 HG -0.13 0.05 -0.13 -0.04 1.64 1.39 2k4rA7 LEU 14 HD13 -0.07 -0.02 0.06 -0.04 0.93 0.86 2k4rA7 LEU 14 HD23 -0.13 -0.02 -0.22 -0.04 0.89 0.48 2k4rA7 GLY 15 H -0.20 0.63 -0.26 -0.55 8.43 8.05 2k4rA7 GLY 15 HA2 -0.33 -0.00 0.11 -0.51 4.01 3.28 2k4rA7 GLY 15 HA3 -0.20 0.20 0.86 -0.51 4.01 4.36 2k4rA7 VAL 16 H -0.23 0.37 0.10 -0.55 8.24 7.93 2k4rA7 VAL 16 HA -0.19 0.24 0.84 -0.75 4.13 4.26 2k4rA7 VAL 16 HB -0.45 -0.12 -0.04 -0.04 2.12 1.48 2k4rA7 VAL 16 HG13 -0.37 0.03 -0.20 -0.04 0.97 0.39 2k4rA7 VAL 16 HG23 -0.37 0.01 -0.38 -0.04 0.95 0.17 2k4rA7 PRO 17 HA -0.04 0.22 0.50 -0.51 4.44 4.61 2k4rA7 PRO 17 HB2 -0.01 0.08 -0.02 -0.04 2.28 2.29 2k4rA7 PRO 17 HB3 -0.03 0.02 0.13 -0.04 2.02 2.09 2k4rA7 PRO 17 HG2 -0.02 0.19 0.15 -0.04 2.03 2.32 2k4rA7 PRO 17 HG3 -0.04 0.01 0.11 -0.04 2.03 2.07 2k4rA7 PRO 17 HD2 -0.09 0.06 0.16 -0.04 3.68 3.77 2k4rA7 PRO 17 HD3 -0.12 0.17 0.14 -0.04 3.65 3.80 2k4rA7 CYS 18 H 0.01 0.71 -0.06 -0.55 8.50 8.61 2k4rA7 CYS 18 HA -0.08 0.08 0.39 -0.75 4.58 4.21 2k4rA7 CYS 18 HB2 -0.03 -0.06 0.02 -0.04 2.97 2.86 2k4rA7 CYS 18 HB3 -0.22 0.08 -0.11 -0.04 2.97 2.68 2k4rA7 LEU 19 H -0.24 0.84 0.43 -0.55 8.37 8.85 2k4rA7 LEU 19 HA -0.15 0.11 0.66 -0.75 4.35 4.21 2k4rA7 LEU 19 HB2 -0.10 -0.06 -0.02 -0.04 1.64 1.43 2k4rA7 LEU 19 HB3 -0.22 0.08 -0.07 -0.04 1.64 1.38 2k4rA7 LEU 19 HG -0.10 0.15 -0.12 -0.04 1.64 1.53 2k4rA7 LEU 19 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2k4rA7 LEU 19 HD23 -0.10 0.02 -0.14 -0.04 0.89 0.63 2k4rA7 HIS 20 H 0.00 0.11 0.09 -0.55 8.41 8.07 2k4rA7 HIS 20 HA -0.14 0.19 0.47 -0.75 4.63 4.39 2k4rA7 HIS 20 HB2 -0.01 -0.04 0.08 -0.04 3.26 3.25 2k4rA7 HIS 20 HB3 0.04 0.07 -0.10 -0.04 3.20 3.17 2k4rA7 HIS 20 HD2 0.00 -0.02 0.03 -0.04 6.97 6.93 2k4rA7 HIS 20 HE1 0.09 -0.00 0.04 -0.04 7.75 7.83 2k4rA7 TRP 21 H 0.13 0.76 0.34 -0.55 7.97 8.66 2k4rA7 TRP 21 HA -0.09 0.03 0.19 -0.75 4.62 4.00 2k4rA7 TRP 21 HB2 0.03 0.12 -0.38 -0.04 3.23 2.95 2k4rA7 TRP 21 HB3 0.26 -0.09 -0.08 -0.04 3.23 3.28 2k4rA7 TRP 21 HD1 -0.32 0.50 -0.01 -0.04 7.22 7.35 2k4rA7 TRP 21 HE1 -0.08 0.30 0.11 -0.04 10.20 10.49 2k4rA7 TRP 21 HE3 -0.77 -0.01 0.00 -0.04 7.59 6.78 2k4rA7 TRP 21 HZ2 -0.30 0.12 0.23 -0.04 7.44 7.45 2k4rA7 TRP 21 HZ3 -0.99 -0.02 -0.02 -0.04 7.13 6.06 2k4rA7 TRP 21 HH2 -1.02 0.16 0.16 -0.04 7.19 6.45 2k4rA7 ASP 22 H 0.28 0.51 -0.03 -0.55 8.40 8.61 2k4rA7 ASP 22 HA 0.25 0.10 0.54 -0.75 4.63 4.77 2k4rA7 ASP 22 HB2 0.16 -0.16 -0.06 -0.04 2.71 2.61 2k4rA7 ASP 22 HB3 0.12 0.07 -0.08 -0.04 2.70 2.76 2k4rA7 GLU 23 H 0.14 0.26 -0.63 -0.55 8.60 7.83 2k4rA7 GLU 23 HA 0.06 0.14 0.58 -0.75 4.29 4.32 2k4rA7 GLU 23 HB2 0.08 0.08 0.02 -0.04 2.09 2.24 2k4rA7 GLU 23 HB3 0.04 -0.04 0.10 -0.04 1.99 2.05 2k4rA7 GLU 23 HG2 0.04 -0.05 -0.20 -0.04 2.34 2.09 2k4rA7 GLU 23 HG3 -0.03 -0.04 -0.03 -0.04 2.34 2.20 2k4rA7 VAL 24 H 0.13 0.15 -0.51 -0.55 8.24 7.46 2k4rA7 VAL 24 HA -0.09 0.05 0.45 -0.75 4.13 3.79 2k4rA7 VAL 24 HB 0.25 0.06 0.06 -0.04 2.12 2.45 2k4rA7 VAL 24 HG13 -0.40 -0.00 -0.20 -0.04 0.97 0.32 2k4rA7 VAL 24 HG23 -0.39 -0.02 -0.08 -0.04 0.95 0.42 2k4rA7 PRO 25 HA 0.04 0.10 0.41 -0.51 4.44 4.48 2k4rA7 PRO 25 HB2 0.07 0.01 -0.11 -0.04 2.28 2.21 2k4rA7 PRO 25 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2k4rA7 PRO 25 HG2 -0.02 -0.03 0.01 -0.04 2.03 1.95 2k4rA7 PRO 25 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2k4rA7 PRO 25 HD2 -0.10 0.00 0.18 -0.04 3.68 3.72 2k4rA7 PRO 25 HD3 -0.02 0.28 0.24 -0.04 3.65 4.10 2k4rA7 PRO 26 HA -0.08 0.08 0.32 -0.51 4.44 4.25 2k4rA7 PRO 26 HB2 -0.54 0.01 -0.03 -0.04 2.28 1.68 2k4rA7 PRO 26 HB3 -0.16 0.03 0.10 -0.04 2.02 1.95 2k4rA7 PRO 26 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 2k4rA7 PRO 26 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 2k4rA7 PRO 26 HD2 0.07 0.07 0.20 -0.04 3.68 3.98 2k4rA7 PRO 26 HD3 0.02 0.23 0.19 -0.04 3.65 4.04 2k4rA7 PHE 27 H 0.10 0.10 -0.27 -0.55 8.34 7.71 2k4rA7 PHE 27 HA 0.02 0.18 0.90 -0.75 4.62 4.97 2k4rA7 PHE 27 HB2 0.01 -0.03 0.15 -0.04 3.15 3.24 2k4rA7 PHE 27 HB3 0.01 0.04 0.05 -0.04 3.06 3.12 2k4rA7 PHE 27 HD2 0.01 0.02 0.00 -0.04 7.28 7.28 2k4rA7 PHE 27 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 2k4rA7 PHE 27 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 2k4rA7 LEU 28 H 0.06 0.29 -0.03 -0.55 8.37 8.14 2k4rA7 LEU 28 HA 0.03 0.11 0.67 -0.75 4.35 4.41 2k4rA7 LEU 28 HB2 -0.04 0.29 -0.08 -0.04 1.64 1.78 2k4rA7 LEU 28 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 2k4rA7 LEU 28 HG -0.03 -0.16 0.06 -0.04 1.64 1.47 2k4rA7 LEU 28 HD13 -0.10 -0.00 0.08 -0.04 0.93 0.87 2k4rA7 LEU 28 HD23 -0.54 -0.01 -0.10 -0.04 0.89 0.19 2k4rA7 GLU 29 H 0.03 0.20 0.23 -0.55 8.60 8.51 2k4rA7 GLU 29 HA 0.06 0.05 0.28 -0.75 4.29 3.93 2k4rA7 GLU 29 HB2 0.03 0.06 0.15 -0.04 2.09 2.30 2k4rA7 GLU 29 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 2k4rA7 GLU 29 HG2 0.04 0.03 0.06 -0.04 2.34 2.43 2k4rA7 GLU 29 HG3 0.02 0.03 0.13 -0.04 2.34 2.48 2k4rA7 ARG 30 H 0.12 0.03 -0.06 -0.55 8.46 7.99 2k4rA7 ARG 30 HA 0.17 0.10 0.47 -0.75 4.34 4.32 2k4rA7 ARG 30 HB2 0.63 0.00 0.04 -0.04 1.90 2.53 2k4rA7 ARG 30 HB3 0.28 -0.05 0.14 -0.04 1.80 2.13 2k4rA7 ARG 30 HG2 0.62 -0.21 0.09 -0.04 1.67 2.13 2k4rA7 ARG 30 HG3 0.20 0.04 0.11 -0.04 1.67 1.99 2k4rA7 ARG 30 HD2 0.44 -0.02 -0.28 -0.04 3.22 3.32 2k4rA7 ARG 30 HD3 0.53 -0.00 -0.12 -0.04 3.22 3.59 2k4rA7 SER 31 H 0.33 0.13 0.09 -0.55 8.46 8.47 2k4rA7 SER 31 HA 0.12 0.23 0.67 -0.75 4.49 4.76 2k4rA7 SER 31 HB2 0.11 0.06 -0.02 -0.04 3.95 4.06 2k4rA7 SER 31 HB3 0.13 -0.06 0.14 -0.04 3.93 4.10 2k4rA7 PRO 32 HA -0.99 0.08 0.43 -0.51 4.44 3.46 2k4rA7 PRO 32 HB2 0.08 0.13 0.04 -0.04 2.28 2.50 2k4rA7 PRO 32 HB3 0.13 -0.02 0.05 -0.04 2.02 2.14 2k4rA7 PRO 32 HG2 0.16 0.01 -0.04 -0.04 2.03 2.11 2k4rA7 PRO 32 HG3 0.39 0.03 0.01 -0.04 2.03 2.42 2k4rA7 PRO 32 HD2 0.08 0.11 0.13 -0.04 3.68 3.96 2k4rA7 PRO 32 HD3 0.16 0.19 -0.01 -0.04 3.65 3.95 2k4rA7 PRO 33 HA -0.19 0.10 0.43 -0.51 4.44 4.27 2k4rA7 PRO 33 HB2 -0.27 0.01 -0.02 -0.04 2.28 1.96 2k4rA7 PRO 33 HB3 -0.32 0.03 0.11 -0.04 2.02 1.80 2k4rA7 PRO 33 HG2 -0.93 0.03 0.04 -0.04 2.03 1.13 2k4rA7 PRO 33 HG3 -1.28 0.04 0.05 -0.04 2.03 0.79 2k4rA7 PRO 33 HD2 -1.67 0.07 0.22 -0.04 3.68 2.26 2k4rA7 PRO 33 HD3 -2.03 0.17 0.20 -0.04 3.65 1.95 2k4rA7 ALA 34 H -0.14 0.18 -0.26 -0.55 8.40 7.63 2k4rA7 ALA 34 HA 0.01 0.12 0.49 -0.75 4.34 4.20 2k4rA7 ALA 34 HB3 0.06 0.03 -0.09 -0.04 1.41 1.36 2k4rA7 SER 35 H 0.04 0.14 0.11 -0.55 8.46 8.21 2k4rA7 SER 35 HA 0.05 0.12 0.60 -0.75 4.49 4.50 2k4rA7 SER 35 HB2 -0.04 0.09 0.13 -0.04 3.95 4.08 2k4rA7 SER 35 HB3 -0.04 0.01 0.13 -0.04 3.93 3.98 2k4rA7 TRP 36 H -0.40 0.20 0.19 -0.55 7.97 7.41 2k4rA7 TRP 36 HA -0.04 0.23 0.65 -0.75 4.62 4.70 2k4rA7 TRP 36 HB2 -0.24 -0.01 0.16 -0.04 3.23 3.09 2k4rA7 TRP 36 HB3 0.11 0.11 -0.03 -0.04 3.23 3.38 2k4rA7 TRP 36 HD1 0.37 0.11 0.08 -0.04 7.22 7.74 2k4rA7 TRP 36 HE1 0.10 0.07 -0.02 -0.04 10.20 10.31 2k4rA7 TRP 36 HE3 -0.01 -0.14 -0.11 -0.04 7.59 7.29 2k4rA7 TRP 36 HZ2 -0.09 0.08 -0.08 -0.04 7.44 7.31 2k4rA7 TRP 36 HZ3 0.28 -0.05 -0.06 -0.04 7.13 7.25 2k4rA7 TRP 36 HH2 0.09 0.26 0.06 -0.04 7.19 7.56 2k4rA7 ALA 37 H -0.37 0.11 -0.09 -0.55 8.40 7.50 2k4rA7 ALA 37 HA -0.36 0.12 0.45 -0.75 4.34 3.80 2k4rA7 ALA 37 HB3 -0.29 0.04 0.07 -0.04 1.41 1.18 2k4rA7 GLU 38 H -0.09 0.09 -0.43 -0.55 8.60 7.63 2k4rA7 GLU 38 HA -0.07 0.15 0.45 -0.75 4.29 4.06 2k4rA7 GLU 38 HB2 -0.04 0.04 0.06 -0.04 2.09 2.10 2k4rA7 GLU 38 HB3 -0.05 -0.02 0.01 -0.04 1.99 1.89 2k4rA7 GLU 38 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.24 2k4rA7 GLU 38 HG3 -0.02 0.04 -0.25 -0.04 2.34 2.07 2k4rA7 LEU 39 H -0.11 0.33 -0.46 -0.55 8.37 7.58 2k4rA7 LEU 39 HA -0.23 0.06 0.47 -0.75 4.35 3.90 2k4rA7 LEU 39 HB2 -0.58 0.11 0.13 -0.04 1.64 1.25 2k4rA7 LEU 39 HB3 -0.92 0.00 0.04 -0.04 1.64 0.72 2k4rA7 LEU 39 HG -0.18 -0.10 0.11 -0.04 1.64 1.43 2k4rA7 LEU 39 HD13 -1.24 0.01 0.09 -0.04 0.93 -0.25 2k4rA7 LEU 39 HD23 -0.25 -0.03 -0.13 -0.04 0.89 0.44 2k4rA7 ARG 40 H -0.18 0.20 -0.27 -0.55 8.46 7.66 2k4rA7 ARG 40 HA -0.08 0.02 0.27 -0.75 4.34 3.80 2k4rA7 ARG 40 HB2 -0.07 0.07 -0.28 -0.04 1.90 1.59 2k4rA7 ARG 40 HB3 -0.07 0.19 -0.22 -0.04 1.80 1.66 2k4rA7 ARG 40 HG2 -0.01 -0.02 0.17 -0.04 1.67 1.77 2k4rA7 ARG 40 HG3 -0.03 -0.03 0.06 -0.04 1.67 1.63 2k4rA7 ARG 40 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.19 2k4rA7 ARG 40 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 2k4rA7 GLY 41 H -0.47 0.07 -0.31 -0.55 8.43 7.17 2k4rA7 GLY 41 HA2 -0.12 0.25 0.80 -0.51 4.01 4.43 2k4rA7 GLY 41 HA3 -0.63 0.08 0.22 -0.51 4.01 3.17 2k4rA7 GLN 42 H -0.01 0.09 -0.45 -0.55 8.47 7.56 2k4rA7 GLN 42 HA 0.31 -0.07 0.11 -0.75 4.36 3.96 2k4rA7 GLN 42 HB2 0.08 0.07 0.07 -0.04 2.15 2.33 2k4rA7 GLN 42 HB3 0.12 0.02 -0.01 -0.04 2.02 2.11 2k4rA7 GLN 42 HG2 0.05 -0.10 0.03 -0.04 2.40 2.33 2k4rA7 GLN 42 HG3 0.04 0.05 0.02 -0.04 2.39 2.46 2k4rA7 GLN 42 HE21 0.08 -0.02 0.04 -0.04 6.97 7.02 2k4rA7 GLN 42 HE22 0.31 0.07 -0.07 -0.04 7.69 7.95 2k4rA7 PRO 43 HA 0.12 0.03 0.28 -0.51 4.44 4.36 2k4rA7 PRO 43 HB2 0.17 0.04 -0.04 -0.04 2.28 2.40 2k4rA7 PRO 43 HB3 0.10 -0.00 0.08 -0.04 2.02 2.16 2k4rA7 PRO 43 HG2 0.34 0.07 -0.09 -0.04 2.03 2.32 2k4rA7 PRO 43 HG3 0.13 0.04 -0.00 -0.04 2.03 2.15 2k4rA7 PRO 43 HD2 0.11 0.05 -0.29 -0.04 3.68 3.51 2k4rA7 PRO 43 HD3 0.09 0.09 0.06 -0.04 3.65 3.85 2k4rA7 HIS 44 H 0.12 0.40 -0.58 -0.55 8.41 7.81 2k4rA7 HIS 44 HA 0.46 0.16 0.89 -0.75 4.63 5.39 2k4rA7 HIS 44 HB2 0.17 -0.05 0.14 -0.04 3.26 3.49 2k4rA7 HIS 44 HB3 0.15 -0.02 -0.18 -0.04 3.20 3.10 2k4rA7 HIS 44 HD2 0.10 -0.08 -0.13 -0.04 6.97 6.81 2k4rA7 HIS 44 HE1 0.24 0.02 -0.18 -0.04 7.75 7.78 2k4rA7 ASN 45 H 0.25 0.20 0.16 -0.55 8.53 8.60 2k4rA7 ASN 45 HA -0.15 0.15 0.81 -0.75 4.76 4.82 2k4rA7 ASN 45 HB2 -0.30 0.06 -0.36 -0.04 2.88 2.25 2k4rA7 ASN 45 HB3 -0.69 -0.11 -0.55 -0.04 2.79 1.40 2k4rA7 ASN 45 HD21 -0.23 0.58 0.04 -0.04 7.03 7.38 2k4rA7 ASN 45 HD22 -0.12 -0.08 0.02 -0.04 7.74 7.53 2k4rA7 PHE 46 H 0.20 0.21 0.05 -0.55 8.34 8.25 2k4rA7 PHE 46 HA 0.16 0.15 0.34 -0.75 4.62 4.52 2k4rA7 PHE 46 HB2 0.38 0.26 0.09 -0.04 3.15 3.84 2k4rA7 PHE 46 HB3 0.49 -0.02 -0.18 -0.04 3.06 3.31 2k4rA7 PHE 46 HD2 0.14 0.03 -0.08 -0.04 7.28 7.32 2k4rA7 PHE 46 HE2 0.04 -0.02 0.00 -0.04 7.38 7.36 2k4rA7 PHE 46 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 2k4rA7 CYS 47 H -0.50 0.38 0.16 -0.55 8.50 7.99 2k4rA7 CYS 47 HA 0.06 -0.03 0.13 -0.75 4.58 3.99 2k4rA7 CYS 47 HB2 -0.43 0.05 0.04 -0.04 2.97 2.59 2k4rA7 CYS 47 HB3 -0.04 -0.01 -0.26 -0.04 2.97 2.61 2k4rA7 ARG 48 H -0.03 0.58 0.19 -0.55 8.46 8.65 2k4rA7 ARG 48 HA -0.03 0.18 0.93 -0.75 4.34 4.66 2k4rA7 ARG 48 HB2 -0.87 -0.01 0.23 -0.04 1.90 1.21 2k4rA7 ARG 48 HB3 -0.48 -0.03 0.08 -0.04 1.80 1.33 2k4rA7 ARG 48 HG2 0.11 0.28 -0.52 -0.04 1.67 1.50 2k4rA7 ARG 48 HG3 -1.27 -0.17 -0.07 -0.04 1.67 0.12 2k4rA7 ARG 48 HD2 0.03 -0.07 -0.14 -0.04 3.22 3.00 2k4rA7 ARG 48 HD3 -0.27 0.34 -0.03 -0.04 3.22 3.23 2k4rA7 SER 49 H 0.01 0.29 -0.03 -0.55 8.46 8.17 2k4rA7 SER 49 HA 0.04 0.08 0.20 -0.75 4.49 4.05 2k4rA7 SER 49 HB2 0.39 0.12 0.06 -0.04 3.95 4.48 2k4rA7 SER 49 HB3 0.20 -0.01 -0.44 -0.04 3.93 3.64 2k4rA7 PRO 50 HA 0.03 0.12 0.48 -0.51 4.44 4.57 2k4rA7 PRO 50 HB2 0.02 -0.04 0.03 -0.04 2.28 2.25 2k4rA7 PRO 50 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2k4rA7 PRO 50 HG2 -0.01 0.04 -0.00 -0.04 2.03 2.02 2k4rA7 PRO 50 HG3 -0.03 0.13 0.05 -0.04 2.03 2.14 2k4rA7 PRO 50 HD2 0.05 0.06 0.11 -0.04 3.68 3.86 2k4rA7 PRO 50 HD3 -0.05 0.12 0.02 -0.04 3.65 3.70 2k4rA7 ASP 51 H 0.07 0.14 -0.04 -0.55 8.40 8.02 2k4rA7 ASP 51 HA 0.06 0.22 0.49 -0.75 4.63 4.65 2k4rA7 ASP 51 HB2 0.04 -0.06 0.14 -0.04 2.71 2.79 2k4rA7 ASP 51 HB3 0.03 0.17 -0.21 -0.04 2.70 2.65 2k4rA7 GLY 52 H 0.05 0.23 0.04 -0.55 8.43 8.20 2k4rA7 GLY 52 HA2 0.04 0.07 0.38 -0.51 4.01 3.99 2k4rA7 GLY 52 HA3 0.07 0.09 0.31 -0.51 4.01 3.97 2k4rA7 ALA 53 H 0.11 0.58 0.27 -0.55 8.40 8.82 2k4rA7 ALA 53 HA 0.04 0.23 0.85 -0.75 4.34 4.71 2k4rA7 ALA 53 HB3 0.10 0.01 0.04 -0.04 1.41 1.53 2k4rA7 GLY 54 H 0.11 0.15 -0.33 -0.55 8.43 7.81 2k4rA7 GLY 54 HA2 0.08 0.09 0.09 -0.51 4.01 3.76 2k4rA7 GLY 54 HA3 0.06 0.07 0.23 -0.51 4.01 3.86 2k4rA7 ARG 55 H 0.18 -0.06 -0.52 -0.55 8.46 7.51 2k4rA7 ARG 55 HA 0.13 0.35 0.90 -0.75 4.34 4.96 2k4rA7 ARG 55 HB2 0.04 0.12 -0.24 -0.04 1.90 1.77 2k4rA7 ARG 55 HB3 0.08 -0.11 -0.06 -0.04 1.80 1.67 2k4rA7 ARG 55 HG2 0.26 -0.05 -0.37 -0.04 1.67 1.46 2k4rA7 ARG 55 HG3 0.10 0.07 -0.11 -0.04 1.67 1.69 2k4rA7 ARG 55 HD2 -0.03 -0.16 -0.14 -0.04 3.22 2.85 2k4rA7 ARG 55 HD3 -0.06 0.09 -0.09 -0.04 3.22 3.12 2k4rA7 PRO 56 HA 0.17 -0.01 -0.15 -0.51 4.44 3.94 2k4rA7 PRO 56 HB2 0.06 -0.07 -0.05 -0.04 2.28 2.17 2k4rA7 PRO 56 HB3 0.03 -0.01 -0.35 -0.04 2.02 1.65 2k4rA7 PRO 56 HG2 0.07 0.14 0.10 -0.04 2.03 2.29 2k4rA7 PRO 56 HG3 0.09 0.04 0.01 -0.04 2.03 2.14 2k4rA7 PRO 56 HD2 0.12 0.23 0.20 -0.04 3.68 4.19 2k4rA7 PRO 56 HD3 0.12 0.30 0.11 -0.04 3.65 4.13 2k4rA7 TRP 57 H 0.02 0.55 0.11 -0.55 7.97 8.10 2k4rA7 TRP 57 HA 0.08 0.02 1.00 -0.75 4.62 4.97 2k4rA7 TRP 57 HB2 -0.06 0.03 -0.05 -0.04 3.23 3.11 2k4rA7 TRP 57 HB3 -0.05 0.01 -0.09 -0.04 3.23 3.05 2k4rA7 TRP 57 HD1 0.13 0.12 0.10 -0.04 7.22 7.53 2k4rA7 TRP 57 HE1 -0.01 -0.06 0.05 -0.04 10.20 10.13 2k4rA7 TRP 57 HE3 -0.20 0.00 -0.20 -0.04 7.59 7.16 2k4rA7 TRP 57 HZ2 -0.09 -0.01 -0.08 -0.04 7.44 7.23 2k4rA7 TRP 57 HZ3 -1.08 -0.03 -0.09 -0.04 7.13 5.88 2k4rA7 TRP 57 HH2 -0.14 0.04 -0.02 -0.04 7.19 7.03 2k4rA7 CYS 58 H 0.17 0.50 0.33 -0.55 8.50 8.94 2k4rA7 CYS 58 HA -0.12 0.24 0.86 -0.75 4.58 4.80 2k4rA7 CYS 58 HB2 -0.50 0.07 0.01 -0.04 2.97 2.51 2k4rA7 CYS 58 HB3 -0.02 -0.04 -0.25 -0.04 2.97 2.62 2k4rA7 PHE 59 H -1.05 0.22 0.11 -0.55 8.34 7.07 2k4rA7 PHE 59 HA -0.24 0.18 0.92 -0.75 4.62 4.72 2k4rA7 PHE 59 HB2 -0.76 0.01 0.04 -0.04 3.15 2.40 2k4rA7 PHE 59 HB3 -0.37 0.08 -0.19 -0.04 3.06 2.53 2k4rA7 PHE 59 HD2 -0.59 -0.02 -0.24 -0.04 7.28 6.39 2k4rA7 PHE 59 HE2 -1.13 -0.03 -0.07 -0.04 7.38 6.11 2k4rA7 PHE 59 HZ -0.19 0.00 -0.05 -0.04 7.32 7.05 2k4rA7 TYR 60 H -0.48 0.78 0.32 -0.55 8.29 8.36 2k4rA7 TYR 60 HA -0.11 0.15 0.93 -0.75 4.56 4.77 2k4rA7 TYR 60 HB2 -0.07 0.07 -0.24 -0.04 3.06 2.78 2k4rA7 TYR 60 HB3 -0.08 -0.09 -0.25 -0.04 2.98 2.52 2k4rA7 TYR 60 HD2 -0.06 -0.04 -0.27 -0.04 7.15 6.74 2k4rA7 TYR 60 HE2 -0.13 0.01 -0.28 -0.04 6.85 6.41 2k4rA7 ARG 61 H 0.05 0.49 0.17 -0.55 8.46 8.61 2k4rA7 ARG 61 HA 0.04 0.31 1.14 -0.75 4.34 5.08 2k4rA7 ARG 61 HB2 -0.04 -0.02 -0.05 -0.04 1.90 1.75 2k4rA7 ARG 61 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 2k4rA7 ARG 61 HG2 0.01 -0.07 -0.30 -0.04 1.67 1.26 2k4rA7 ARG 61 HG3 -0.00 0.09 0.07 -0.04 1.67 1.78 2k4rA7 ARG 61 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2k4rA7 ARG 61 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.09 2k4rA7 ASN 62 H 0.06 0.99 0.40 -0.55 8.53 9.44 2k4rA7 ASN 62 HA 0.01 0.23 1.03 -0.75 4.76 5.28 2k4rA7 ASN 62 HB2 0.04 -0.14 0.18 -0.04 2.88 2.92 2k4rA7 ASN 62 HB3 0.00 0.01 0.04 -0.04 2.79 2.80 2k4rA7 ASN 62 HD21 -0.11 0.05 -0.09 -0.04 7.03 6.84 2k4rA7 ASN 62 HD22 -0.04 0.00 -0.04 -0.04 7.74 7.62 2k4rA7 ALA 63 H -0.00 0.28 0.14 -0.55 8.40 8.27 2k4rA7 ALA 63 HA 0.01 0.14 0.51 -0.75 4.34 4.24 2k4rA7 ALA 63 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 2k4rA7 GLN 64 H 0.01 -0.06 -1.37 -0.55 8.47 6.50 2k4rA7 GLN 64 HA -0.00 0.24 0.83 -0.75 4.36 4.68 2k4rA7 GLN 64 HB2 -0.01 -0.06 -0.05 -0.04 2.15 1.99 2k4rA7 GLN 64 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 2k4rA7 GLN 64 HG2 -0.02 0.03 -0.02 -0.04 2.40 2.35 2k4rA7 GLN 64 HG3 -0.01 0.09 -0.12 -0.04 2.39 2.32 2k4rA7 GLN 64 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.89 2k4rA7 GLN 64 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 2k4rA7 GLY 65 H 0.01 0.34 0.06 -0.55 8.43 8.29 2k4rA7 GLY 65 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 2k4rA7 GLY 65 HA3 0.01 0.20 0.83 -0.51 4.01 4.55 2k4rA7 LYS 66 H 0.03 0.22 0.26 -0.55 8.42 8.37 2k4rA7 LYS 66 HA 0.04 0.22 0.99 -0.75 4.32 4.82 2k4rA7 LYS 66 HB2 0.11 -0.11 0.08 -0.04 1.87 1.91 2k4rA7 LYS 66 HB3 0.17 0.04 0.00 -0.04 1.79 1.96 2k4rA7 LYS 66 HG2 0.04 0.16 -0.28 -0.04 1.46 1.34 2k4rA7 LYS 66 HG3 0.03 -0.09 -0.29 -0.04 1.46 1.07 2k4rA7 LYS 66 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.55 2k4rA7 LYS 66 HD3 0.09 0.02 -0.08 -0.04 1.68 1.67 2k4rA7 LYS 66 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.82 2k4rA7 LYS 66 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 2k4rA7 VAL 67 H 0.01 0.19 0.04 -0.55 8.24 7.93 2k4rA7 VAL 67 HA -0.05 0.38 0.69 -0.75 4.13 4.40 2k4rA7 VAL 67 HB -0.03 -0.07 0.24 -0.04 2.12 2.21 2k4rA7 VAL 67 HG13 -0.11 0.00 -0.05 -0.04 0.97 0.78 2k4rA7 VAL 67 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 2k4rA7 ASP 68 H -0.45 0.53 0.18 -0.55 8.40 8.12 2k4rA7 ASP 68 HA 0.03 0.12 0.92 -0.75 4.63 4.95 2k4rA7 ASP 68 HB2 -0.27 0.00 -0.01 -0.04 2.71 2.39 2k4rA7 ASP 68 HB3 -0.25 0.06 0.11 -0.04 2.70 2.58 2k4rA7 TRP 69 H 0.10 0.11 0.18 -0.55 7.97 7.82 2k4rA7 TRP 69 HA -0.34 0.21 0.94 -0.75 4.62 4.68 2k4rA7 TRP 69 HB2 -0.04 0.05 -0.03 -0.04 3.23 3.17 2k4rA7 TRP 69 HB3 -0.34 -0.02 -0.02 -0.04 3.23 2.80 2k4rA7 TRP 69 HD1 0.09 -0.09 0.02 -0.04 7.22 7.20 2k4rA7 TRP 69 HE1 -0.04 0.07 -0.03 -0.04 10.20 10.15 2k4rA7 TRP 69 HE3 -0.74 0.02 -0.23 -0.04 7.59 6.60 2k4rA7 TRP 69 HZ2 -0.14 0.06 0.02 -0.04 7.44 7.34 2k4rA7 TRP 69 HZ3 -1.55 0.00 -0.08 -0.04 7.13 5.46 2k4rA7 TRP 69 HH2 -0.18 0.01 -0.01 -0.04 7.19 6.96 2k4rA7 GLY 70 H 0.18 0.74 0.41 -0.55 8.43 9.22 2k4rA7 GLY 70 HA2 -0.24 0.12 0.75 -0.51 4.01 4.13 2k4rA7 GLY 70 HA3 0.23 0.03 0.30 -0.51 4.01 4.06 2k4rA7 TYR 71 H 0.06 0.28 0.20 -0.55 8.29 8.27 2k4rA7 TYR 71 HA 0.29 0.16 0.69 -0.75 4.56 4.95 2k4rA7 TYR 71 HB2 0.03 -0.04 0.19 -0.04 3.06 3.20 2k4rA7 TYR 71 HB3 0.10 0.04 -0.10 -0.04 2.98 2.98 2k4rA7 TYR 71 HD2 0.10 0.08 -0.09 -0.04 7.15 7.19 2k4rA7 TYR 71 HE2 0.07 0.02 -0.03 -0.04 6.85 6.87 2k4rA7 CYS 72 H 0.29 0.77 0.36 -0.55 8.50 9.37 2k4rA7 CYS 72 HA 0.11 -0.15 0.78 -0.75 4.58 4.57 2k4rA7 CYS 72 HB2 0.10 0.25 0.11 -0.04 2.97 3.39 2k4rA7 CYS 72 HB3 0.08 -0.20 0.23 -0.04 2.97 3.03 2k4rA7 ASP 73 H 0.13 0.34 -0.49 -0.55 8.40 7.82 2k4rA7 ASP 73 HA 0.07 0.22 0.76 -0.75 4.63 4.93 2k4rA7 ASP 73 HB2 0.03 0.08 -0.09 -0.04 2.71 2.70 2k4rA7 ASP 73 HB3 0.06 -0.17 0.07 -0.04 2.70 2.61 2k4rA7 CYS 74 H 0.04 0.01 0.01 -0.55 8.50 8.00 2k4rA7 CYS 74 HA 0.03 0.10 0.26 -0.75 4.58 4.21 2k4rA7 CYS 74 HB2 0.02 0.18 -0.06 -0.04 2.97 3.08 2k4rA7 CYS 74 HB3 0.01 -0.07 0.03 -0.04 2.97 2.89 2k4rA7 GLY 75 H -0.00 0.18 0.02 -0.55 8.43 8.09 2k4rA7 GLY 75 HA2 -0.03 0.26 0.89 -0.51 4.01 4.63 2k4rA7 GLY 75 HA3 -0.02 0.08 0.36 -0.51 4.01 3.92 2k4rA7 GLN 76 H 0.00 0.18 -0.23 -0.55 8.47 7.88 2k4rA7 GLN 76 HA -0.01 0.22 0.97 -0.75 4.36 4.78 2k4rA7 GLN 76 HB2 0.13 -0.04 0.21 -0.04 2.15 2.41 2k4rA7 GLN 76 HB3 0.15 0.04 0.09 -0.04 2.02 2.27 2k4rA7 GLN 76 HG2 -0.01 -0.20 -0.28 -0.04 2.40 1.86 2k4rA7 GLN 76 HG3 -0.08 0.06 -0.04 -0.04 2.39 2.29 2k4rA7 GLN 76 HE21 -0.03 0.26 -0.19 -0.04 6.97 6.97 2k4rA7 GLN 76 HE22 -0.04 -0.00 0.04 -0.04 7.69 7.65 2k4rA7 GLY 77 H -0.05 0.22 -0.05 -0.55 8.43 8.01 2k4rA7 GLY 77 HA2 -0.12 0.14 0.37 -0.51 4.01 3.89 2k4rA7 GLY 77 HA3 -0.11 0.08 0.15 -0.51 4.01 3.62