============================================================================= 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 -7.378 5.669 2.384 -99.200 -91.000 TRP6 8 1.020 -7.140 4.645 4.497 -99.200 -91.000 HIS 20 0.900 4.667 -1.905 10.547 -99.200 -91.000 TRP 21 1.040 7.764 1.256 3.800 -99.200 -91.000 TRP6 21 1.020 7.514 0.738 1.518 -99.200 -91.000 PHE 27 1.000 16.394 -13.385 -2.260 -99.200 -91.000 TRP 36 1.040 11.610 -2.685 -1.496 -99.200 -91.000 TRP6 36 1.020 11.645 -2.907 0.850 -99.200 -91.000 HIS 44 0.900 7.397 5.101 8.177 -99.200 -91.000 PHE 46 1.000 2.545 7.925 4.549 -99.200 -91.000 TRP 57 1.040 6.545 2.488 -5.165 -99.200 -91.000 TRP6 57 1.020 7.711 0.495 -4.662 -99.200 -91.000 PHE 59 1.000 7.186 -4.011 -1.104 -99.200 -91.000 TYR 60 0.840 -1.104 -5.557 -2.642 -99.200 -91.000 TRP 69 1.040 5.470 -4.070 -6.803 -99.200 -91.000 TRP6 69 1.020 4.843 -2.368 -8.311 -99.200 -91.000 TYR 71 0.840 1.682 1.598 -9.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4rA6 ARG 1 HA 0.02 -0.09 0.18 -0.75 4.34 3.69 2k4rA6 ARG 1 HB2 0.04 -0.06 -0.08 -0.04 1.90 1.76 2k4rA6 ARG 1 HB3 0.04 0.00 0.02 -0.04 1.80 1.82 2k4rA6 ARG 1 HG2 0.06 0.03 0.05 -0.04 1.67 1.78 2k4rA6 ARG 1 HG3 0.08 -0.02 0.10 -0.04 1.67 1.79 2k4rA6 ARG 1 HD2 0.08 -0.03 -0.02 -0.04 3.22 3.21 2k4rA6 ARG 1 HD3 0.06 -0.01 0.00 -0.04 3.22 3.24 2k4rA6 CYS 2 H 0.01 0.18 -0.01 -0.55 8.50 8.14 2k4rA6 CYS 2 HA 0.02 0.08 0.88 -0.75 4.58 4.80 2k4rA6 CYS 2 HB2 -0.00 0.03 0.16 -0.04 2.97 3.12 2k4rA6 CYS 2 HB3 -0.01 -0.06 0.05 -0.04 2.97 2.91 2k4rA6 GLY 3 H 0.03 0.13 -0.07 -0.55 8.43 7.97 2k4rA6 GLY 3 HA2 0.01 0.20 0.61 -0.51 4.01 4.32 2k4rA6 GLY 3 HA3 0.02 -0.03 0.35 -0.51 4.01 3.83 2k4rA6 ALA 4 H 0.02 0.17 -0.06 -0.55 8.40 7.97 2k4rA6 ALA 4 HA -0.01 0.12 0.66 -0.75 4.34 4.35 2k4rA6 ALA 4 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 2k4rA6 GLY 5 H 0.02 0.01 -0.00 -0.55 8.43 7.91 2k4rA6 GLY 5 HA2 0.06 -0.08 0.30 -0.51 4.01 3.78 2k4rA6 GLY 5 HA3 0.04 0.38 0.85 -0.51 4.01 4.77 2k4rA6 GLU 6 H 0.05 -0.08 0.01 -0.55 8.60 8.03 2k4rA6 GLU 6 HA 0.05 0.30 0.86 -0.75 4.29 4.75 2k4rA6 GLU 6 HB2 0.04 -0.03 -0.03 -0.04 2.09 2.02 2k4rA6 GLU 6 HB3 0.05 -0.13 0.13 -0.04 1.99 2.00 2k4rA6 GLU 6 HG2 0.07 0.07 -0.31 -0.04 2.34 2.12 2k4rA6 GLU 6 HG3 0.04 0.08 -0.03 -0.04 2.34 2.39 2k4rA6 PRO 7 HA 0.07 0.03 0.56 -0.51 4.44 4.59 2k4rA6 PRO 7 HB2 -0.15 -0.03 0.02 -0.04 2.28 2.08 2k4rA6 PRO 7 HB3 -0.04 -0.04 0.05 -0.04 2.02 1.95 2k4rA6 PRO 7 HG2 0.03 0.05 0.10 -0.04 2.03 2.17 2k4rA6 PRO 7 HG3 0.02 0.06 0.05 -0.04 2.03 2.13 2k4rA6 PRO 7 HD2 0.04 0.09 0.25 -0.04 3.68 4.02 2k4rA6 PRO 7 HD3 0.05 0.35 0.20 -0.04 3.65 4.21 2k4rA6 TRP 8 H 0.21 0.27 0.33 -0.55 7.97 8.24 2k4rA6 TRP 8 HA 0.00 0.17 0.68 -0.75 4.62 4.72 2k4rA6 TRP 8 HB2 -0.01 0.02 0.02 -0.04 3.23 3.21 2k4rA6 TRP 8 HB3 -0.02 0.12 -0.08 -0.04 3.23 3.20 2k4rA6 TRP 8 HD1 -0.00 0.05 0.03 -0.04 7.22 7.26 2k4rA6 TRP 8 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 2k4rA6 TRP 8 HE3 0.00 -0.22 -0.37 -0.04 7.59 6.97 2k4rA6 TRP 8 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 2k4rA6 TRP 8 HZ3 0.01 -0.02 -0.16 -0.04 7.13 6.92 2k4rA6 TRP 8 HH2 0.01 0.01 -0.06 -0.04 7.19 7.11 2k4rA6 GLY 9 H 0.05 0.05 -0.10 -0.55 8.43 7.87 2k4rA6 GLY 9 HA2 -0.16 0.06 0.30 -0.51 4.01 3.70 2k4rA6 GLY 9 HA3 0.10 0.25 0.92 -0.51 4.01 4.78 2k4rA6 ASN 10 H 0.35 0.31 -0.08 -0.55 8.53 8.56 2k4rA6 ASN 10 HA 0.10 0.16 0.85 -0.75 4.76 5.11 2k4rA6 ASN 10 HB2 0.24 0.04 0.09 -0.04 2.88 3.20 2k4rA6 ASN 10 HB3 0.10 -0.00 0.26 -0.04 2.79 3.11 2k4rA6 ASN 10 HD21 0.18 0.10 0.02 -0.04 7.03 7.28 2k4rA6 ASN 10 HD22 0.14 -0.03 0.01 -0.04 7.74 7.83 2k4rA6 ALA 11 H 0.31 0.13 -0.39 -0.55 8.40 7.91 2k4rA6 ALA 11 HA -0.03 0.26 0.28 -0.75 4.34 4.10 2k4rA6 ALA 11 HB3 -0.38 0.01 -0.20 -0.04 1.41 0.80 2k4rA6 THR 12 H -0.10 0.64 0.18 -0.55 8.28 8.44 2k4rA6 THR 12 HA 0.00 0.04 0.80 -0.75 4.39 4.48 2k4rA6 THR 12 HB -0.11 0.14 0.06 -0.04 4.32 4.36 2k4rA6 THR 12 HG23 -0.13 0.03 -0.17 -0.04 1.22 0.91 2k4rA6 ASN 13 H 0.02 0.47 0.03 -0.55 8.53 8.50 2k4rA6 ASN 13 HA -0.13 0.01 0.14 -0.75 4.76 4.03 2k4rA6 ASN 13 HB2 0.21 0.00 0.14 -0.04 2.88 3.20 2k4rA6 ASN 13 HB3 0.16 0.21 0.29 -0.04 2.79 3.40 2k4rA6 ASN 13 HD21 0.08 0.12 0.20 -0.04 7.03 7.39 2k4rA6 ASN 13 HD22 0.04 -0.17 0.10 -0.04 7.74 7.66 2k4rA6 LEU 14 H -0.14 0.02 -0.81 -0.55 8.37 6.90 2k4rA6 LEU 14 HA -0.12 0.18 0.59 -0.75 4.35 4.25 2k4rA6 LEU 14 HB2 -0.10 -0.08 0.05 -0.04 1.64 1.46 2k4rA6 LEU 14 HB3 -0.16 -0.07 -0.09 -0.04 1.64 1.29 2k4rA6 LEU 14 HG -0.12 0.02 -0.05 -0.04 1.64 1.45 2k4rA6 LEU 14 HD13 -0.07 0.02 0.03 -0.04 0.93 0.87 2k4rA6 LEU 14 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.67 2k4rA6 GLY 15 H -0.31 0.46 -0.08 -0.55 8.43 7.95 2k4rA6 GLY 15 HA2 -0.51 0.02 0.15 -0.51 4.01 3.15 2k4rA6 GLY 15 HA3 -0.26 0.22 0.89 -0.51 4.01 4.35 2k4rA6 VAL 16 H -0.27 0.17 0.17 -0.55 8.24 7.76 2k4rA6 VAL 16 HA -0.14 0.29 0.91 -0.75 4.13 4.44 2k4rA6 VAL 16 HB -0.26 -0.15 0.06 -0.04 2.12 1.73 2k4rA6 VAL 16 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 2k4rA6 VAL 16 HG23 -0.21 0.01 -0.27 -0.04 0.95 0.44 2k4rA6 PRO 17 HA -0.04 0.34 0.52 -0.51 4.44 4.75 2k4rA6 PRO 17 HB2 -0.03 0.07 -0.05 -0.04 2.28 2.23 2k4rA6 PRO 17 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 2k4rA6 PRO 17 HG2 -0.02 0.03 0.11 -0.04 2.03 2.11 2k4rA6 PRO 17 HG3 -0.03 0.04 0.07 -0.04 2.03 2.06 2k4rA6 PRO 17 HD2 -0.04 0.12 0.23 -0.04 3.68 3.96 2k4rA6 PRO 17 HD3 -0.09 0.18 0.14 -0.04 3.65 3.84 2k4rA6 CYS 18 H -0.01 0.66 0.06 -0.55 8.50 8.66 2k4rA6 CYS 18 HA -0.10 0.15 0.54 -0.75 4.58 4.42 2k4rA6 CYS 18 HB2 -0.07 -0.04 0.06 -0.04 2.97 2.88 2k4rA6 CYS 18 HB3 -0.26 0.06 -0.07 -0.04 2.97 2.66 2k4rA6 LEU 19 H -0.22 0.82 0.37 -0.55 8.37 8.80 2k4rA6 LEU 19 HA -0.20 0.11 0.64 -0.75 4.35 4.14 2k4rA6 LEU 19 HB2 -0.12 -0.03 -0.03 -0.04 1.64 1.42 2k4rA6 LEU 19 HB3 -0.21 0.02 -0.09 -0.04 1.64 1.32 2k4rA6 LEU 19 HG -0.10 0.07 -0.04 -0.04 1.64 1.54 2k4rA6 LEU 19 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 2k4rA6 LEU 19 HD23 -0.10 0.02 -0.14 -0.04 0.89 0.62 2k4rA6 HIS 20 H -0.08 0.12 0.10 -0.55 8.41 8.01 2k4rA6 HIS 20 HA -0.19 0.18 0.50 -0.75 4.63 4.37 2k4rA6 HIS 20 HB2 -0.02 -0.04 0.09 -0.04 3.26 3.25 2k4rA6 HIS 20 HB3 0.03 0.07 -0.03 -0.04 3.20 3.22 2k4rA6 HIS 20 HD2 0.09 -0.15 -0.33 -0.04 6.97 6.54 2k4rA6 HIS 20 HE1 0.03 0.00 0.00 -0.04 7.75 7.74 2k4rA6 TRP 21 H 0.06 0.70 0.36 -0.55 7.97 8.54 2k4rA6 TRP 21 HA -0.12 0.04 0.30 -0.75 4.62 4.09 2k4rA6 TRP 21 HB2 0.03 0.16 -0.42 -0.04 3.23 2.96 2k4rA6 TRP 21 HB3 0.23 -0.08 -0.06 -0.04 3.23 3.28 2k4rA6 TRP 21 HD1 -0.34 0.45 -0.01 -0.04 7.22 7.28 2k4rA6 TRP 21 HE1 -0.11 0.37 0.13 -0.04 10.20 10.55 2k4rA6 TRP 21 HE3 -0.79 0.02 0.01 -0.04 7.59 6.79 2k4rA6 TRP 21 HZ2 -0.31 0.11 0.22 -0.04 7.44 7.43 2k4rA6 TRP 21 HZ3 -0.86 -0.02 -0.05 -0.04 7.13 6.16 2k4rA6 TRP 21 HH2 -0.97 0.10 0.06 -0.04 7.19 6.34 2k4rA6 ASP 22 H 0.25 0.24 -0.26 -0.55 8.40 8.08 2k4rA6 ASP 22 HA 0.22 0.10 0.58 -0.75 4.63 4.78 2k4rA6 ASP 22 HB2 0.14 -0.01 0.03 -0.04 2.71 2.82 2k4rA6 ASP 22 HB3 0.09 0.03 0.02 -0.04 2.70 2.80 2k4rA6 GLU 23 H 0.11 0.38 -0.46 -0.55 8.60 8.08 2k4rA6 GLU 23 HA 0.05 0.16 0.57 -0.75 4.29 4.32 2k4rA6 GLU 23 HB2 0.03 0.04 0.04 -0.04 2.09 2.16 2k4rA6 GLU 23 HB3 0.03 -0.01 0.11 -0.04 1.99 2.07 2k4rA6 GLU 23 HG2 0.02 0.05 -0.15 -0.04 2.34 2.22 2k4rA6 GLU 23 HG3 0.10 -0.08 -0.06 -0.04 2.34 2.26 2k4rA6 VAL 24 H 0.10 0.13 -0.52 -0.55 8.24 7.41 2k4rA6 VAL 24 HA -0.11 0.15 0.70 -0.75 4.13 4.11 2k4rA6 VAL 24 HB -0.09 0.05 0.03 -0.04 2.12 2.08 2k4rA6 VAL 24 HG13 -0.87 0.00 -0.22 -0.04 0.97 -0.16 2k4rA6 VAL 24 HG23 -0.52 0.03 -0.18 -0.04 0.95 0.25 2k4rA6 PRO 25 HA 0.09 0.11 0.46 -0.51 4.44 4.59 2k4rA6 PRO 25 HB2 0.11 0.00 -0.05 -0.04 2.28 2.30 2k4rA6 PRO 25 HB3 0.07 0.02 0.06 -0.04 2.02 2.12 2k4rA6 PRO 25 HG2 0.04 -0.00 -0.07 -0.04 2.03 1.96 2k4rA6 PRO 25 HG3 0.03 0.03 0.07 -0.04 2.03 2.13 2k4rA6 PRO 25 HD2 -0.07 -0.00 0.20 -0.04 3.68 3.76 2k4rA6 PRO 25 HD3 -0.00 0.32 0.18 -0.04 3.65 4.11 2k4rA6 PRO 26 HA -0.04 0.05 0.39 -0.51 4.44 4.32 2k4rA6 PRO 26 HB2 -0.51 0.03 -0.02 -0.04 2.28 1.75 2k4rA6 PRO 26 HB3 -0.22 0.00 0.11 -0.04 2.02 1.87 2k4rA6 PRO 26 HG2 0.08 -0.01 0.11 -0.04 2.03 2.16 2k4rA6 PRO 26 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 2k4rA6 PRO 26 HD2 0.08 0.10 0.22 -0.04 3.68 4.04 2k4rA6 PRO 26 HD3 0.01 0.20 0.17 -0.04 3.65 3.99 2k4rA6 PHE 27 H 0.14 0.10 -0.20 -0.55 8.34 7.83 2k4rA6 PHE 27 HA 0.06 0.17 0.86 -0.75 4.62 4.96 2k4rA6 PHE 27 HB2 0.03 -0.03 0.15 -0.04 3.15 3.25 2k4rA6 PHE 27 HB3 0.03 0.04 0.03 -0.04 3.06 3.12 2k4rA6 PHE 27 HD2 0.02 0.02 0.01 -0.04 7.28 7.30 2k4rA6 PHE 27 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 2k4rA6 PHE 27 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 2k4rA6 LEU 28 H 0.15 0.31 0.12 -0.55 8.37 8.41 2k4rA6 LEU 28 HA 0.09 0.16 0.87 -0.75 4.35 4.71 2k4rA6 LEU 28 HB2 0.05 0.30 -0.24 -0.04 1.64 1.71 2k4rA6 LEU 28 HB3 0.14 -0.00 -0.06 -0.04 1.64 1.68 2k4rA6 LEU 28 HG 0.07 -0.15 0.16 -0.04 1.64 1.67 2k4rA6 LEU 28 HD13 -0.03 0.00 0.13 -0.04 0.93 1.00 2k4rA6 LEU 28 HD23 -0.18 -0.02 -0.16 -0.04 0.89 0.49 2k4rA6 GLU 29 H 0.05 0.17 0.22 -0.55 8.60 8.50 2k4rA6 GLU 29 HA 0.07 0.06 0.34 -0.75 4.29 4.00 2k4rA6 GLU 29 HB2 0.02 0.08 0.23 -0.04 2.09 2.37 2k4rA6 GLU 29 HB3 0.02 -0.02 0.02 -0.04 1.99 1.98 2k4rA6 GLU 29 HG2 0.03 0.03 0.07 -0.04 2.34 2.43 2k4rA6 GLU 29 HG3 0.02 0.02 0.12 -0.04 2.34 2.46 2k4rA6 ARG 30 H 0.15 0.01 -0.09 -0.55 8.46 7.98 2k4rA6 ARG 30 HA 0.17 0.10 0.50 -0.75 4.34 4.35 2k4rA6 ARG 30 HB2 0.66 -0.03 0.04 -0.04 1.90 2.54 2k4rA6 ARG 30 HB3 0.22 -0.05 0.14 -0.04 1.80 2.08 2k4rA6 ARG 30 HG2 0.64 -0.23 0.07 -0.04 1.67 2.11 2k4rA6 ARG 30 HG3 0.29 0.02 0.08 -0.04 1.67 2.01 2k4rA6 ARG 30 HD2 0.62 -0.03 -0.21 -0.04 3.22 3.56 2k4rA6 ARG 30 HD3 0.80 0.02 -0.13 -0.04 3.22 3.88 2k4rA6 SER 31 H 0.37 0.11 0.05 -0.55 8.46 8.44 2k4rA6 SER 31 HA 0.17 0.22 0.60 -0.75 4.49 4.73 2k4rA6 SER 31 HB2 0.13 0.09 -0.09 -0.04 3.95 4.03 2k4rA6 SER 31 HB3 0.14 -0.07 0.13 -0.04 3.93 4.09 2k4rA6 PRO 32 HA -0.89 0.04 0.31 -0.51 4.44 3.39 2k4rA6 PRO 32 HB2 0.06 0.20 -0.01 -0.04 2.28 2.49 2k4rA6 PRO 32 HB3 0.07 -0.03 0.05 -0.04 2.02 2.07 2k4rA6 PRO 32 HG2 0.17 -0.00 -0.03 -0.04 2.03 2.12 2k4rA6 PRO 32 HG3 0.54 0.04 0.03 -0.04 2.03 2.59 2k4rA6 PRO 32 HD2 0.13 0.14 0.11 -0.04 3.68 4.02 2k4rA6 PRO 32 HD3 0.28 0.15 -0.02 -0.04 3.65 4.02 2k4rA6 PRO 33 HA -0.17 0.09 0.39 -0.51 4.44 4.24 2k4rA6 PRO 33 HB2 -0.30 0.04 -0.04 -0.04 2.28 1.94 2k4rA6 PRO 33 HB3 -0.26 0.03 0.12 -0.04 2.02 1.86 2k4rA6 PRO 33 HG2 -1.10 0.02 0.06 -0.04 2.03 0.97 2k4rA6 PRO 33 HG3 -1.15 0.01 0.05 -0.04 2.03 0.90 2k4rA6 PRO 33 HD2 -1.94 0.05 0.21 -0.04 3.68 1.96 2k4rA6 PRO 33 HD3 -1.24 0.18 0.19 -0.04 3.65 2.74 2k4rA6 ALA 34 H -0.25 0.14 -0.32 -0.55 8.40 7.42 2k4rA6 ALA 34 HA -0.02 0.13 0.61 -0.75 4.34 4.31 2k4rA6 ALA 34 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 2k4rA6 SER 35 H 0.02 0.14 0.11 -0.55 8.46 8.18 2k4rA6 SER 35 HA 0.04 0.10 0.55 -0.75 4.49 4.42 2k4rA6 SER 35 HB2 -0.05 0.09 0.15 -0.04 3.95 4.10 2k4rA6 SER 35 HB3 -0.04 0.00 0.13 -0.04 3.93 3.98 2k4rA6 TRP 36 H -0.24 0.21 0.20 -0.55 7.97 7.60 2k4rA6 TRP 36 HA -0.00 0.22 0.71 -0.75 4.62 4.80 2k4rA6 TRP 36 HB2 -0.19 -0.04 0.17 -0.04 3.23 3.13 2k4rA6 TRP 36 HB3 0.26 0.10 0.01 -0.04 3.23 3.56 2k4rA6 TRP 36 HD1 0.40 0.07 0.06 -0.04 7.22 7.71 2k4rA6 TRP 36 HE1 0.24 0.09 -0.05 -0.04 10.20 10.44 2k4rA6 TRP 36 HE3 0.01 -0.16 -0.05 -0.04 7.59 7.35 2k4rA6 TRP 36 HZ2 -0.13 0.12 -0.28 -0.04 7.44 7.11 2k4rA6 TRP 36 HZ3 0.27 0.02 0.02 -0.04 7.13 7.39 2k4rA6 TRP 36 HH2 0.05 0.31 0.05 -0.04 7.19 7.56 2k4rA6 ALA 37 H -0.27 0.11 -0.19 -0.55 8.40 7.50 2k4rA6 ALA 37 HA -0.37 0.14 0.41 -0.75 4.34 3.77 2k4rA6 ALA 37 HB3 -0.26 0.03 0.07 -0.04 1.41 1.21 2k4rA6 GLU 38 H -0.06 0.11 -0.41 -0.55 8.60 7.69 2k4rA6 GLU 38 HA -0.06 0.18 0.53 -0.75 4.29 4.18 2k4rA6 GLU 38 HB2 -0.04 -0.03 0.00 -0.04 2.09 1.98 2k4rA6 GLU 38 HB3 -0.02 0.05 -0.03 -0.04 1.99 1.95 2k4rA6 GLU 38 HG2 -0.03 0.02 0.07 -0.04 2.34 2.36 2k4rA6 GLU 38 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 2k4rA6 LEU 39 H -0.07 0.34 -0.44 -0.55 8.37 7.65 2k4rA6 LEU 39 HA -0.22 0.05 0.48 -0.75 4.35 3.91 2k4rA6 LEU 39 HB2 -0.53 0.09 0.12 -0.04 1.64 1.29 2k4rA6 LEU 39 HB3 -0.92 -0.01 0.05 -0.04 1.64 0.72 2k4rA6 LEU 39 HG -0.12 -0.07 0.14 -0.04 1.64 1.55 2k4rA6 LEU 39 HD13 -1.29 0.01 0.06 -0.04 0.93 -0.34 2k4rA6 LEU 39 HD23 -0.24 -0.01 -0.05 -0.04 0.89 0.55 2k4rA6 ARG 40 H -0.14 0.20 -0.27 -0.55 8.46 7.70 2k4rA6 ARG 40 HA -0.05 0.03 0.25 -0.75 4.34 3.82 2k4rA6 ARG 40 HB2 -0.06 0.10 -0.33 -0.04 1.90 1.57 2k4rA6 ARG 40 HB3 -0.05 0.16 -0.14 -0.04 1.80 1.72 2k4rA6 ARG 40 HG2 0.00 -0.03 0.14 -0.04 1.67 1.74 2k4rA6 ARG 40 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 2k4rA6 ARG 40 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.17 2k4rA6 ARG 40 HD3 -0.01 0.02 0.00 -0.04 3.22 3.19 2k4rA6 GLY 41 H -0.38 0.06 -0.31 -0.55 8.43 7.25 2k4rA6 GLY 41 HA2 0.02 0.24 0.73 -0.51 4.01 4.49 2k4rA6 GLY 41 HA3 -0.54 0.06 0.21 -0.51 4.01 3.24 2k4rA6 GLN 42 H 0.05 0.09 -0.46 -0.55 8.47 7.60 2k4rA6 GLN 42 HA 0.30 -0.06 0.07 -0.75 4.36 3.92 2k4rA6 GLN 42 HB2 0.09 0.06 0.03 -0.04 2.15 2.30 2k4rA6 GLN 42 HB3 0.12 0.02 -0.04 -0.04 2.02 2.08 2k4rA6 GLN 42 HG2 0.08 -0.12 -0.00 -0.04 2.40 2.32 2k4rA6 GLN 42 HG3 0.06 0.04 0.00 -0.04 2.39 2.45 2k4rA6 GLN 42 HE21 0.16 -0.08 0.01 -0.04 6.97 7.03 2k4rA6 GLN 42 HE22 0.43 0.14 -0.03 -0.04 7.69 8.18 2k4rA6 PRO 43 HA 0.11 0.02 0.31 -0.51 4.44 4.37 2k4rA6 PRO 43 HB2 0.18 0.03 -0.07 -0.04 2.28 2.38 2k4rA6 PRO 43 HB3 0.10 -0.00 0.08 -0.04 2.02 2.16 2k4rA6 PRO 43 HG2 0.40 0.07 -0.10 -0.04 2.03 2.36 2k4rA6 PRO 43 HG3 0.13 0.04 -0.00 -0.04 2.03 2.16 2k4rA6 PRO 43 HD2 0.15 0.01 -0.29 -0.04 3.68 3.51 2k4rA6 PRO 43 HD3 0.11 0.09 0.03 -0.04 3.65 3.84 2k4rA6 HIS 44 H 0.19 0.45 -0.63 -0.55 8.41 7.88 2k4rA6 HIS 44 HA 0.37 0.15 0.85 -0.75 4.63 5.24 2k4rA6 HIS 44 HB2 0.19 -0.05 0.13 -0.04 3.26 3.49 2k4rA6 HIS 44 HB3 0.14 0.00 -0.27 -0.04 3.20 3.03 2k4rA6 HIS 44 HD2 0.25 0.29 -0.32 -0.04 6.97 7.14 2k4rA6 HIS 44 HE1 0.07 0.04 -0.04 -0.04 7.75 7.78 2k4rA6 ASN 45 H 0.33 0.22 0.17 -0.55 8.53 8.70 2k4rA6 ASN 45 HA -0.18 0.11 0.79 -0.75 4.76 4.73 2k4rA6 ASN 45 HB2 -0.30 0.10 -0.31 -0.04 2.88 2.33 2k4rA6 ASN 45 HB3 -0.59 -0.12 -0.43 -0.04 2.79 1.61 2k4rA6 ASN 45 HD21 -0.25 0.68 0.06 -0.04 7.03 7.48 2k4rA6 ASN 45 HD22 -0.12 -0.09 0.03 -0.04 7.74 7.53 2k4rA6 PHE 46 H 0.16 0.20 0.07 -0.55 8.34 8.22 2k4rA6 PHE 46 HA 0.16 0.14 0.39 -0.75 4.62 4.55 2k4rA6 PHE 46 HB2 0.40 0.27 0.11 -0.04 3.15 3.89 2k4rA6 PHE 46 HB3 0.50 -0.03 -0.16 -0.04 3.06 3.34 2k4rA6 PHE 46 HD2 0.15 0.04 -0.06 -0.04 7.28 7.37 2k4rA6 PHE 46 HE2 0.04 -0.03 0.01 -0.04 7.38 7.36 2k4rA6 PHE 46 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.29 2k4rA6 CYS 47 H -0.54 0.43 0.20 -0.55 8.50 8.05 2k4rA6 CYS 47 HA 0.05 0.01 0.23 -0.75 4.58 4.12 2k4rA6 CYS 47 HB2 -0.47 0.04 0.06 -0.04 2.97 2.55 2k4rA6 CYS 47 HB3 -0.07 -0.08 -0.15 -0.04 2.97 2.63 2k4rA6 ARG 48 H -0.05 0.50 0.32 -0.55 8.46 8.68 2k4rA6 ARG 48 HA -0.03 0.20 0.97 -0.75 4.34 4.73 2k4rA6 ARG 48 HB2 -0.80 -0.00 0.22 -0.04 1.90 1.27 2k4rA6 ARG 48 HB3 -0.45 -0.01 0.11 -0.04 1.80 1.40 2k4rA6 ARG 48 HG2 0.05 0.31 -0.32 -0.04 1.67 1.67 2k4rA6 ARG 48 HG3 -1.56 -0.14 -0.02 -0.04 1.67 -0.09 2k4rA6 ARG 48 HD2 -0.08 -0.05 -0.12 -0.04 3.22 2.93 2k4rA6 ARG 48 HD3 -0.32 0.27 -0.02 -0.04 3.22 3.11 2k4rA6 SER 49 H -0.03 0.23 -0.01 -0.55 8.46 8.11 2k4rA6 SER 49 HA 0.07 0.11 0.46 -0.75 4.49 4.38 2k4rA6 SER 49 HB2 0.12 -0.10 -0.23 -0.04 3.95 3.70 2k4rA6 SER 49 HB3 0.14 0.01 -0.38 -0.04 3.93 3.65 2k4rA6 PRO 50 HA 0.02 0.13 0.63 -0.51 4.44 4.71 2k4rA6 PRO 50 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 2k4rA6 PRO 50 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2k4rA6 PRO 50 HG2 -0.05 0.07 -0.01 -0.04 2.03 2.00 2k4rA6 PRO 50 HG3 -0.06 0.12 0.08 -0.04 2.03 2.13 2k4rA6 PRO 50 HD2 0.00 0.12 0.09 -0.04 3.68 3.86 2k4rA6 PRO 50 HD3 -0.10 0.03 0.02 -0.04 3.65 3.56 2k4rA6 ASP 51 H 0.06 0.26 0.01 -0.55 8.40 8.18 2k4rA6 ASP 51 HA 0.06 0.02 0.28 -0.75 4.63 4.23 2k4rA6 ASP 51 HB2 0.03 0.17 0.00 -0.04 2.71 2.88 2k4rA6 ASP 51 HB3 0.04 -0.01 -0.03 -0.04 2.70 2.66 2k4rA6 GLY 52 H 0.08 0.05 -0.02 -0.55 8.43 7.99 2k4rA6 GLY 52 HA2 0.07 0.14 0.36 -0.51 4.01 4.06 2k4rA6 GLY 52 HA3 0.15 0.09 0.43 -0.51 4.01 4.18 2k4rA6 ALA 53 H 0.12 0.10 0.12 -0.55 8.40 8.19 2k4rA6 ALA 53 HA 0.04 0.22 0.64 -0.75 4.34 4.48 2k4rA6 ALA 53 HB3 0.04 0.03 0.00 -0.04 1.41 1.45 2k4rA6 GLY 54 H 0.07 -0.03 0.04 -0.55 8.43 7.97 2k4rA6 GLY 54 HA2 0.06 0.06 0.28 -0.51 4.01 3.90 2k4rA6 GLY 54 HA3 0.04 0.12 0.48 -0.51 4.01 4.14 2k4rA6 ARG 55 H 0.14 -0.07 -0.22 -0.55 8.46 7.76 2k4rA6 ARG 55 HA 0.11 0.28 0.80 -0.75 4.34 4.78 2k4rA6 ARG 55 HB2 0.05 0.21 -0.37 -0.04 1.90 1.75 2k4rA6 ARG 55 HB3 0.17 -0.10 -0.13 -0.04 1.80 1.69 2k4rA6 ARG 55 HG2 0.23 0.14 -0.16 -0.04 1.67 1.84 2k4rA6 ARG 55 HG3 0.07 -0.08 0.05 -0.04 1.67 1.67 2k4rA6 ARG 55 HD2 -0.09 -0.02 -0.09 -0.04 3.22 2.98 2k4rA6 ARG 55 HD3 -0.05 -0.19 -0.03 -0.04 3.22 2.90 2k4rA6 PRO 56 HA 0.16 0.26 0.35 -0.51 4.44 4.70 2k4rA6 PRO 56 HB2 0.03 -0.07 -0.17 -0.04 2.28 2.03 2k4rA6 PRO 56 HB3 0.06 0.10 -0.17 -0.04 2.02 1.97 2k4rA6 PRO 56 HG2 0.10 -0.16 -0.11 -0.04 2.03 1.81 2k4rA6 PRO 56 HG3 0.06 0.18 -0.03 -0.04 2.03 2.19 2k4rA6 PRO 56 HD2 0.12 -0.09 0.13 -0.04 3.68 3.79 2k4rA6 PRO 56 HD3 0.10 0.30 0.10 -0.04 3.65 4.11 2k4rA6 TRP 57 H 0.02 0.67 0.36 -0.55 7.97 8.48 2k4rA6 TRP 57 HA 0.11 0.04 0.87 -0.75 4.62 4.89 2k4rA6 TRP 57 HB2 0.13 0.06 -0.08 -0.04 3.23 3.30 2k4rA6 TRP 57 HB3 0.21 -0.07 -0.17 -0.04 3.23 3.16 2k4rA6 TRP 57 HD1 0.10 0.14 0.05 -0.04 7.22 7.47 2k4rA6 TRP 57 HE1 -0.03 -0.00 0.01 -0.04 10.20 10.13 2k4rA6 TRP 57 HE3 -0.13 0.01 -0.20 -0.04 7.59 7.24 2k4rA6 TRP 57 HZ2 -0.07 0.05 -0.07 -0.04 7.44 7.31 2k4rA6 TRP 57 HZ3 -0.86 -0.02 -0.10 -0.04 7.13 6.11 2k4rA6 TRP 57 HH2 -0.03 0.05 -0.03 -0.04 7.19 7.15 2k4rA6 CYS 58 H 0.20 0.52 0.28 -0.55 8.50 8.95 2k4rA6 CYS 58 HA -0.11 0.22 0.71 -0.75 4.58 4.64 2k4rA6 CYS 58 HB2 -0.51 0.05 0.05 -0.04 2.97 2.51 2k4rA6 CYS 58 HB3 -0.03 -0.04 -0.23 -0.04 2.97 2.62 2k4rA6 PHE 59 H -0.86 0.22 0.10 -0.55 8.34 7.25 2k4rA6 PHE 59 HA -0.07 0.19 1.07 -0.75 4.62 5.05 2k4rA6 PHE 59 HB2 -0.68 0.01 0.04 -0.04 3.15 2.47 2k4rA6 PHE 59 HB3 -0.31 0.07 -0.15 -0.04 3.06 2.62 2k4rA6 PHE 59 HD2 -0.59 -0.02 -0.35 -0.04 7.28 6.28 2k4rA6 PHE 59 HE2 -0.99 -0.03 -0.11 -0.04 7.38 6.20 2k4rA6 PHE 59 HZ -0.21 0.01 -0.08 -0.04 7.32 7.00 2k4rA6 TYR 60 H -0.08 0.57 0.29 -0.55 8.29 8.53 2k4rA6 TYR 60 HA -0.10 0.29 0.92 -0.75 4.56 4.91 2k4rA6 TYR 60 HB2 -0.08 0.09 -0.17 -0.04 3.06 2.86 2k4rA6 TYR 60 HB3 -0.09 -0.08 -0.18 -0.04 2.98 2.59 2k4rA6 TYR 60 HD2 -0.09 0.02 -0.34 -0.04 7.15 6.71 2k4rA6 TYR 60 HE2 -0.18 0.11 -0.31 -0.04 6.85 6.43 2k4rA6 ARG 61 H 0.02 0.53 0.21 -0.55 8.46 8.67 2k4rA6 ARG 61 HA -0.10 0.20 1.05 -0.75 4.34 4.73 2k4rA6 ARG 61 HB2 -0.07 -0.05 -0.01 -0.04 1.90 1.73 2k4rA6 ARG 61 HB3 -0.03 -0.00 0.04 -0.04 1.80 1.76 2k4rA6 ARG 61 HG2 -0.03 0.12 -0.14 -0.04 1.67 1.58 2k4rA6 ARG 61 HG3 -0.05 0.04 -0.00 -0.04 1.67 1.62 2k4rA6 ARG 61 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.11 2k4rA6 ARG 61 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 2k4rA6 ASN 62 H -0.05 0.87 0.35 -0.55 8.53 9.16 2k4rA6 ASN 62 HA 0.05 0.18 0.66 -0.75 4.76 4.89 2k4rA6 ASN 62 HB2 -0.01 -0.22 0.19 -0.04 2.88 2.80 2k4rA6 ASN 62 HB3 0.02 0.01 0.08 -0.04 2.79 2.85 2k4rA6 ASN 62 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 2k4rA6 ASN 62 HD22 0.08 0.04 -0.10 -0.04 7.74 7.72 2k4rA6 ALA 63 H 0.01 0.23 0.16 -0.55 8.40 8.25 2k4rA6 ALA 63 HA -0.01 0.17 0.47 -0.75 4.34 4.22 2k4rA6 ALA 63 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 2k4rA6 GLN 64 H -0.00 -0.11 -1.01 -0.55 8.47 6.80 2k4rA6 GLN 64 HA -0.01 0.24 0.80 -0.75 4.36 4.64 2k4rA6 GLN 64 HB2 -0.01 -0.10 -0.03 -0.04 2.15 1.97 2k4rA6 GLN 64 HB3 -0.00 0.07 0.05 -0.04 2.02 2.09 2k4rA6 GLN 64 HG2 -0.00 0.08 -0.07 -0.04 2.40 2.37 2k4rA6 GLN 64 HG3 -0.00 -0.14 -0.13 -0.04 2.39 2.08 2k4rA6 GLN 64 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2k4rA6 GLN 64 HE22 0.01 0.03 -0.04 -0.04 7.69 7.66 2k4rA6 GLY 65 H -0.01 0.36 -0.00 -0.55 8.43 8.23 2k4rA6 GLY 65 HA2 -0.01 0.06 0.32 -0.51 4.01 3.87 2k4rA6 GLY 65 HA3 -0.01 0.22 0.88 -0.51 4.01 4.59 2k4rA6 LYS 66 H -0.02 -0.13 0.07 -0.55 8.42 7.78 2k4rA6 LYS 66 HA -0.03 0.23 0.78 -0.75 4.32 4.54 2k4rA6 LYS 66 HB2 -0.04 -0.09 0.03 -0.04 1.87 1.73 2k4rA6 LYS 66 HB3 -0.05 0.02 0.03 -0.04 1.79 1.75 2k4rA6 LYS 66 HG2 -0.01 0.10 -0.12 -0.04 1.46 1.38 2k4rA6 LYS 66 HG3 -0.01 -0.08 -0.13 -0.04 1.46 1.20 2k4rA6 LYS 66 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 2k4rA6 LYS 66 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 2k4rA6 LYS 66 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 2k4rA6 LYS 66 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2k4rA6 VAL 67 H -0.07 0.20 0.17 -0.55 8.24 7.99 2k4rA6 VAL 67 HA -0.21 0.29 0.88 -0.75 4.13 4.34 2k4rA6 VAL 67 HB -0.09 -0.03 0.11 -0.04 2.12 2.07 2k4rA6 VAL 67 HG13 -0.15 0.01 -0.23 -0.04 0.97 0.56 2k4rA6 VAL 67 HG23 -0.08 0.01 -0.25 -0.04 0.95 0.59 2k4rA6 ASP 68 H -0.55 0.61 0.25 -0.55 8.40 8.17 2k4rA6 ASP 68 HA 0.10 0.10 0.78 -0.75 4.63 4.86 2k4rA6 ASP 68 HB2 -0.55 0.01 -0.04 -0.04 2.71 2.08 2k4rA6 ASP 68 HB3 -0.25 0.06 0.11 -0.04 2.70 2.58 2k4rA6 TRP 69 H 0.08 0.12 0.16 -0.55 7.97 7.78 2k4rA6 TRP 69 HA -0.27 0.22 1.06 -0.75 4.62 4.88 2k4rA6 TRP 69 HB2 -0.05 0.04 -0.03 -0.04 3.23 3.15 2k4rA6 TRP 69 HB3 -0.70 0.00 -0.04 -0.04 3.23 2.46 2k4rA6 TRP 69 HD1 0.09 -0.05 -0.01 -0.04 7.22 7.21 2k4rA6 TRP 69 HE1 -0.06 0.05 -0.11 -0.04 10.20 10.03 2k4rA6 TRP 69 HE3 -0.51 0.01 -0.29 -0.04 7.59 6.76 2k4rA6 TRP 69 HZ2 -0.18 0.08 0.01 -0.04 7.44 7.30 2k4rA6 TRP 69 HZ3 -1.43 -0.05 -0.10 -0.04 7.13 5.51 2k4rA6 TRP 69 HH2 -0.31 0.01 -0.02 -0.04 7.19 6.83 2k4rA6 GLY 70 H 0.26 0.82 0.39 -0.55 8.43 9.34 2k4rA6 GLY 70 HA2 -0.43 0.09 0.71 -0.51 4.01 3.87 2k4rA6 GLY 70 HA3 -0.05 0.06 0.25 -0.51 4.01 3.76 2k4rA6 TYR 71 H -0.22 0.13 0.15 -0.55 8.29 7.80 2k4rA6 TYR 71 HA 0.27 0.22 0.71 -0.75 4.56 5.01 2k4rA6 TYR 71 HB2 0.02 -0.18 0.13 -0.04 3.06 2.99 2k4rA6 TYR 71 HB3 0.09 0.05 0.07 -0.04 2.98 3.15 2k4rA6 TYR 71 HD2 0.07 0.02 -0.03 -0.04 7.15 7.17 2k4rA6 TYR 71 HE2 0.01 0.07 -0.05 -0.04 6.85 6.84 2k4rA6 CYS 72 H 0.26 0.67 0.29 -0.55 8.50 9.18 2k4rA6 CYS 72 HA 0.07 0.07 0.44 -0.75 4.58 4.41 2k4rA6 CYS 72 HB2 0.10 0.13 0.02 -0.04 2.97 3.18 2k4rA6 CYS 72 HB3 0.08 -0.19 0.35 -0.04 2.97 3.17 2k4rA6 ASP 73 H 0.14 -0.08 -0.94 -0.55 8.40 6.97 2k4rA6 ASP 73 HA 0.06 0.38 0.89 -0.75 4.63 5.21 2k4rA6 ASP 73 HB2 0.03 -0.19 0.14 -0.04 2.71 2.65 2k4rA6 ASP 73 HB3 0.02 0.15 0.16 -0.04 2.70 2.98 2k4rA6 CYS 74 H 0.00 0.08 0.03 -0.55 8.50 8.07 2k4rA6 CYS 74 HA -0.06 0.15 0.79 -0.75 4.58 4.71 2k4rA6 CYS 74 HB2 -0.04 0.08 0.09 -0.04 2.97 3.06 2k4rA6 CYS 74 HB3 -0.03 0.14 -0.19 -0.04 2.97 2.84 2k4rA6 GLY 75 H 0.01 0.11 -0.20 -0.55 8.43 7.80 2k4rA6 GLY 75 HA2 0.06 -0.07 0.31 -0.51 4.01 3.81 2k4rA6 GLY 75 HA3 -0.04 0.18 0.54 -0.51 4.01 4.18 2k4rA6 GLN 76 H -0.01 -0.13 -0.02 -0.55 8.47 7.77 2k4rA6 GLN 76 HA -0.03 0.25 0.34 -0.75 4.36 4.16 2k4rA6 GLN 76 HB2 -0.03 -0.13 -0.01 -0.04 2.15 1.94 2k4rA6 GLN 76 HB3 -0.08 -0.10 0.03 -0.04 2.02 1.83 2k4rA6 GLN 76 HG2 -0.05 0.10 -0.12 -0.04 2.40 2.28 2k4rA6 GLN 76 HG3 -0.03 0.05 0.02 -0.04 2.39 2.38 2k4rA6 GLN 76 HE21 -0.02 -0.27 -0.08 -0.04 6.97 6.56 2k4rA6 GLN 76 HE22 -0.01 0.62 -0.21 -0.04 7.69 8.04 2k4rA6 GLY 77 H -0.20 -0.14 -0.09 -0.55 8.43 7.45 2k4rA6 GLY 77 HA2 -0.14 0.03 0.10 -0.51 4.01 3.49 2k4rA6 GLY 77 HA3 -0.07 0.32 0.62 -0.51 4.01 4.37