============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 18 1.040 -5.661 -2.631 3.211 -99.200 -91.000 TRP6 18 1.020 -6.543 -0.484 2.874 -99.200 -91.000 TRP 28 1.040 -2.187 1.903 7.908 -99.200 -91.000 TRP6 28 1.020 -1.587 -0.363 8.182 -99.200 -91.000 PHE 29 1.000 1.460 4.796 1.266 -99.200 -91.000 HIS 30 0.900 -6.388 0.312 -1.155 -99.200 -91.000 TYR 46 0.840 4.754 1.261 0.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kggA11 SER 1 HA 0.03 -0.04 0.11 -0.75 4.49 3.84 2kggA11 SER 1 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 2kggA11 SER 1 HB3 0.03 -0.01 -0.03 -0.04 3.93 3.87 2kggA11 VAL 2 H 0.05 0.41 0.13 -0.55 8.24 8.28 2kggA11 VAL 2 HA 0.12 0.07 0.78 -0.75 4.13 4.34 2kggA11 VAL 2 HB 0.04 0.00 0.08 -0.04 2.12 2.20 2kggA11 VAL 2 HG13 0.05 0.04 0.03 -0.04 0.97 1.06 2kggA11 VAL 2 HG23 0.04 0.01 -0.14 -0.04 0.95 0.81 2kggA11 CYS 3 H 0.16 0.02 0.07 -0.55 8.50 8.21 2kggA11 CYS 3 HA 0.12 0.19 0.68 -0.75 4.58 4.82 2kggA11 CYS 3 HB2 0.21 0.20 0.13 -0.04 2.97 3.47 2kggA11 CYS 3 HB3 0.12 -0.02 0.04 -0.04 2.97 3.06 2kggA11 ALA 4 H -0.15 0.58 0.28 -0.55 8.40 8.56 2kggA11 ALA 4 HA -0.11 0.19 0.80 -0.75 4.34 4.47 2kggA11 ALA 4 HB3 -0.58 -0.01 0.01 -0.04 1.41 0.78 2kggA11 ALA 5 H 0.01 0.41 0.07 -0.55 8.40 8.34 2kggA11 ALA 5 HA 0.29 -0.05 0.14 -0.75 4.34 3.96 2kggA11 ALA 5 HB3 0.14 0.06 -0.13 -0.04 1.41 1.44 2kggA11 GLN 6 H 0.15 0.12 0.08 -0.55 8.47 8.27 2kggA11 GLN 6 HA 0.06 0.08 0.45 -0.75 4.36 4.20 2kggA11 GLN 6 HB2 0.08 -0.08 0.15 -0.04 2.15 2.25 2kggA11 GLN 6 HB3 0.06 0.07 0.06 -0.04 2.02 2.17 2kggA11 GLN 6 HG2 0.04 0.07 -0.01 -0.04 2.40 2.45 2kggA11 GLN 6 HG3 0.04 -0.01 0.08 -0.04 2.39 2.45 2kggA11 GLN 6 HE21 0.03 0.04 -0.06 -0.04 6.97 6.93 2kggA11 GLN 6 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2kggA11 ASN 7 H 0.07 -0.01 -0.56 -0.55 8.53 7.49 2kggA11 ASN 7 HA 0.03 0.12 0.40 -0.75 4.76 4.56 2kggA11 ASN 7 HB2 0.02 0.10 -0.04 -0.04 2.88 2.92 2kggA11 ASN 7 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 2kggA11 ASN 7 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2kggA11 ASN 7 HD22 -0.00 0.01 -0.08 -0.04 7.74 7.62 2kggA11 CYS 8 H 0.03 0.27 0.02 -0.55 8.50 8.27 2kggA11 CYS 8 HA 0.02 0.17 1.19 -0.75 4.58 5.21 2kggA11 CYS 8 HB2 0.07 0.01 -0.12 -0.04 2.97 2.89 2kggA11 CYS 8 HB3 0.04 0.12 0.10 -0.04 2.97 3.20 2kggA11 GLN 9 H -0.06 0.16 0.19 -0.55 8.47 8.21 2kggA11 GLN 9 HA -0.04 0.15 0.43 -0.75 4.36 4.15 2kggA11 GLN 9 HB2 -0.15 -0.08 0.05 -0.04 2.15 1.92 2kggA11 GLN 9 HB3 -0.08 0.04 0.07 -0.04 2.02 2.00 2kggA11 GLN 9 HG2 -0.04 0.05 -0.03 -0.04 2.40 2.35 2kggA11 GLN 9 HG3 -0.05 0.02 0.05 -0.04 2.39 2.36 2kggA11 GLN 9 HE21 -0.06 -0.00 -0.04 -0.04 6.97 6.82 2kggA11 GLN 9 HE22 -0.08 0.02 -0.02 -0.04 7.69 7.57 2kggA11 ARG 10 H -0.08 -0.14 -0.52 -0.55 8.46 7.16 2kggA11 ARG 10 HA -0.03 -0.05 0.23 -0.75 4.34 3.74 2kggA11 ARG 10 HB2 0.02 -0.00 -0.08 -0.04 1.90 1.79 2kggA11 ARG 10 HB3 -0.01 0.12 0.05 -0.04 1.80 1.91 2kggA11 ARG 10 HG2 0.05 -0.01 0.11 -0.04 1.67 1.77 2kggA11 ARG 10 HG3 0.10 -0.01 0.10 -0.04 1.67 1.82 2kggA11 ARG 10 HD2 0.04 -0.04 0.02 -0.04 3.22 3.19 2kggA11 ARG 10 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 2kggA11 PRO 11 HA -0.12 0.12 0.35 -0.51 4.44 4.29 2kggA11 PRO 11 HB2 -0.30 -0.02 -0.09 -0.04 2.28 1.84 2kggA11 PRO 11 HB3 -0.16 0.07 -0.00 -0.04 2.02 1.88 2kggA11 PRO 11 HG2 -0.43 -0.11 0.02 -0.04 2.03 1.47 2kggA11 PRO 11 HG3 -0.24 0.10 -0.09 -0.04 2.03 1.75 2kggA11 PRO 11 HD2 -1.66 0.06 0.12 -0.04 3.68 2.15 2kggA11 PRO 11 HD3 -0.44 -0.13 -0.04 -0.04 3.65 3.00 2kggA11 CYS 12 H -0.02 0.21 0.14 -0.55 8.50 8.28 2kggA11 CYS 12 HA 0.15 0.17 0.95 -0.75 4.58 5.09 2kggA11 CYS 12 HB2 0.11 0.10 -0.16 -0.04 2.97 2.97 2kggA11 CYS 12 HB3 0.05 -0.01 0.12 -0.04 2.97 3.09 2kggA11 LYS 13 H 0.13 0.34 0.11 -0.55 8.42 8.44 2kggA11 LYS 13 HA 0.04 0.18 0.62 -0.75 4.32 4.40 2kggA11 LYS 13 HB2 0.05 0.08 -0.17 -0.04 1.87 1.79 2kggA11 LYS 13 HB3 0.04 -0.12 0.07 -0.04 1.79 1.74 2kggA11 LYS 13 HG2 0.01 0.07 0.06 -0.04 1.46 1.56 2kggA11 LYS 13 HG3 0.00 -0.07 -0.35 -0.04 1.46 1.00 2kggA11 LYS 13 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 2kggA11 LYS 13 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 2kggA11 LYS 13 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2kggA11 LYS 13 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2kggA11 ASP 14 H 0.04 0.22 0.10 -0.55 8.40 8.21 2kggA11 ASP 14 HA 0.06 0.19 0.63 -0.75 4.63 4.76 2kggA11 ASP 14 HB2 0.03 0.00 0.05 -0.04 2.71 2.75 2kggA11 ASP 14 HB3 0.03 0.03 0.14 -0.04 2.70 2.85 2kggA11 LYS 15 H 0.06 -0.02 -0.58 -0.55 8.42 7.33 2kggA11 LYS 15 HA 0.06 0.19 0.82 -0.75 4.32 4.63 2kggA11 LYS 15 HB2 0.03 -0.02 0.15 -0.04 1.87 1.99 2kggA11 LYS 15 HB3 0.03 0.02 0.06 -0.04 1.79 1.86 2kggA11 LYS 15 HG2 0.03 0.11 -0.12 -0.04 1.46 1.44 2kggA11 LYS 15 HG3 0.03 -0.11 -0.24 -0.04 1.46 1.10 2kggA11 LYS 15 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 2kggA11 LYS 15 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2kggA11 LYS 15 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 2kggA11 LYS 15 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2kggA11 VAL 16 H 0.12 0.28 -0.24 -0.55 8.24 7.85 2kggA11 VAL 16 HA 0.06 -0.05 0.29 -0.75 4.13 3.68 2kggA11 VAL 16 HB 0.03 0.18 0.22 -0.04 2.12 2.52 2kggA11 VAL 16 HG13 0.16 -0.00 -0.13 -0.04 0.97 0.96 2kggA11 VAL 16 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.82 2kggA11 ASP 17 H 0.10 0.08 0.08 -0.55 8.40 8.11 2kggA11 ASP 17 HA 0.33 0.16 0.71 -0.75 4.63 5.07 2kggA11 ASP 17 HB2 0.10 -0.04 0.05 -0.04 2.71 2.78 2kggA11 ASP 17 HB3 0.17 0.08 0.12 -0.04 2.70 3.03 2kggA11 TRP 18 H 0.45 0.21 0.21 -0.55 7.97 8.29 2kggA11 TRP 18 HA 0.09 0.09 0.92 -0.75 4.62 4.96 2kggA11 TRP 18 HB2 0.24 -0.02 0.01 -0.04 3.23 3.43 2kggA11 TRP 18 HB3 0.35 0.03 0.02 -0.04 3.23 3.59 2kggA11 TRP 18 HD1 0.02 -0.09 -0.18 -0.04 7.22 6.93 2kggA11 TRP 18 HE1 0.02 0.10 -0.02 -0.04 10.20 10.25 2kggA11 TRP 18 HE3 0.01 -0.05 -0.24 -0.04 7.59 7.27 2kggA11 TRP 18 HZ2 0.04 0.05 -0.03 -0.04 7.44 7.46 2kggA11 TRP 18 HZ3 -0.25 -0.02 -0.15 -0.04 7.13 6.68 2kggA11 TRP 18 HH2 -0.12 0.03 -0.11 -0.04 7.19 6.94 2kggA11 VAL 19 H 0.25 0.56 0.29 -0.55 8.24 8.79 2kggA11 VAL 19 HA 0.05 0.23 1.03 -0.75 4.13 4.69 2kggA11 VAL 19 HB -0.30 0.07 -0.01 -0.04 2.12 1.84 2kggA11 VAL 19 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.67 2kggA11 VAL 19 HG23 -0.66 -0.02 -0.17 -0.04 0.95 0.06 2kggA11 GLN 20 H -0.26 0.21 0.18 -0.55 8.47 8.06 2kggA11 GLN 20 HA -0.34 0.37 0.99 -0.75 4.36 4.63 2kggA11 GLN 20 HB2 -2.10 0.02 -0.05 -0.04 2.15 -0.03 2kggA11 GLN 20 HB3 -0.57 -0.02 0.06 -0.04 2.02 1.45 2kggA11 GLN 20 HG2 -0.31 -0.12 -0.36 -0.04 2.40 1.58 2kggA11 GLN 20 HG3 -0.80 0.15 -0.38 -0.04 2.39 1.32 2kggA11 GLN 20 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 2kggA11 GLN 20 HE22 -1.09 -0.03 -0.07 -0.04 7.69 6.46 2kggA11 CYS 21 H 0.21 0.49 0.15 -0.55 8.50 8.80 2kggA11 CYS 21 HA 0.08 0.55 1.10 -0.75 4.58 5.56 2kggA11 CYS 21 HB2 -0.19 -0.13 0.06 -0.04 2.97 2.67 2kggA11 CYS 21 HB3 -0.14 0.09 -0.10 -0.04 2.97 2.78 2kggA11 ASP 22 H -0.04 0.58 0.18 -0.55 8.40 8.57 2kggA11 ASP 22 HA -0.05 0.08 0.33 -0.75 4.63 4.23 2kggA11 ASP 22 HB2 -0.04 0.03 0.09 -0.04 2.71 2.75 2kggA11 ASP 22 HB3 -0.04 0.04 0.17 -0.04 2.70 2.84 2kggA11 GLY 23 H -0.05 0.02 -0.98 -0.55 8.43 6.87 2kggA11 GLY 23 HA2 -0.05 0.27 0.64 -0.51 4.01 4.36 2kggA11 GLY 23 HA3 -0.07 -0.07 0.27 -0.51 4.01 3.63 2kggA11 GLY 24 H -0.01 0.05 -0.01 -0.55 8.43 7.91 2kggA11 GLY 24 HA2 -0.00 0.11 0.22 -0.51 4.01 3.83 2kggA11 GLY 24 HA3 -0.00 0.24 0.75 -0.51 4.01 4.48 2kggA11 CYS 25 H 0.03 -0.01 0.17 -0.55 8.50 8.15 2kggA11 CYS 25 HA 0.04 0.28 0.74 -0.75 4.58 4.88 2kggA11 CYS 25 HB2 0.15 -0.14 0.13 -0.04 2.97 3.07 2kggA11 CYS 25 HB3 0.08 0.09 0.09 -0.04 2.97 3.19 2kggA11 ASP 26 H 0.02 0.09 0.13 -0.55 8.40 8.09 2kggA11 ASP 26 HA -0.07 0.03 0.22 -0.75 4.63 4.05 2kggA11 ASP 26 HB2 0.03 0.22 0.01 -0.04 2.71 2.93 2kggA11 ASP 26 HB3 0.01 -0.00 0.18 -0.04 2.70 2.85 2kggA11 GLU 27 H 0.08 -0.11 -0.27 -0.55 8.60 7.76 2kggA11 GLU 27 HA 0.08 0.27 0.61 -0.75 4.29 4.49 2kggA11 GLU 27 HB2 -0.06 -0.14 -0.01 -0.04 2.09 1.84 2kggA11 GLU 27 HB3 -0.20 0.03 0.06 -0.04 1.99 1.84 2kggA11 GLU 27 HG2 0.02 0.11 -0.05 -0.04 2.34 2.38 2kggA11 GLU 27 HG3 0.04 0.04 -0.15 -0.04 2.34 2.23 2kggA11 TRP 28 H 0.17 0.19 0.19 -0.55 7.97 7.98 2kggA11 TRP 28 HA 0.23 0.25 0.97 -0.75 4.62 5.32 2kggA11 TRP 28 HB2 0.06 0.00 0.13 -0.04 3.23 3.38 2kggA11 TRP 28 HB3 0.31 0.03 -0.04 -0.04 3.23 3.48 2kggA11 TRP 28 HD1 -0.01 -0.00 0.01 -0.04 7.22 7.18 2kggA11 TRP 28 HE1 -0.01 0.05 -0.04 -0.04 10.20 10.16 2kggA11 TRP 28 HE3 0.22 -0.04 -0.28 -0.04 7.59 7.45 2kggA11 TRP 28 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.36 2kggA11 TRP 28 HZ3 0.08 0.07 -0.17 -0.04 7.13 7.07 2kggA11 TRP 28 HH2 0.01 0.02 -0.04 -0.04 7.19 7.13 2kggA11 PHE 29 H 0.46 0.81 0.40 -0.55 8.34 9.46 2kggA11 PHE 29 HA 0.05 0.24 0.94 -0.75 4.62 5.10 2kggA11 PHE 29 HB2 -0.30 -0.01 -0.05 -0.04 3.15 2.75 2kggA11 PHE 29 HB3 -0.04 -0.02 0.08 -0.04 3.06 3.04 2kggA11 PHE 29 HD2 0.07 0.11 -0.04 -0.04 7.28 7.38 2kggA11 PHE 29 HE2 0.11 -0.10 -0.12 -0.04 7.38 7.23 2kggA11 PHE 29 HZ 0.09 -0.10 -0.07 -0.04 7.32 7.20 2kggA11 HIS 30 H 0.06 0.18 0.18 -0.55 8.41 8.29 2kggA11 HIS 30 HA -0.52 0.26 0.93 -0.75 4.63 4.54 2kggA11 HIS 30 HB2 -0.22 -0.07 0.24 -0.04 3.26 3.17 2kggA11 HIS 30 HB3 -0.30 -0.14 0.08 -0.04 3.20 2.79 2kggA11 HIS 30 HD2 -0.99 0.03 0.01 -0.04 6.97 5.97 2kggA11 HIS 30 HE1 -0.08 0.00 -0.04 -0.04 7.75 7.59 2kggA11 GLN 31 H -0.14 0.39 0.18 -0.55 8.47 8.36 2kggA11 GLN 31 HA -0.09 0.05 0.30 -0.75 4.36 3.87 2kggA11 GLN 31 HB2 -0.05 0.04 0.09 -0.04 2.15 2.18 2kggA11 GLN 31 HB3 -0.04 0.12 -0.09 -0.04 2.02 1.97 2kggA11 GLN 31 HG2 -0.05 -0.03 -0.13 -0.04 2.40 2.14 2kggA11 GLN 31 HG3 -0.06 -0.01 -0.09 -0.04 2.39 2.19 2kggA11 GLN 31 HE21 -0.01 0.01 -0.15 -0.04 6.97 6.78 2kggA11 GLN 31 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.58 2kggA11 VAL 32 H -0.08 0.09 -0.17 -0.55 8.24 7.54 2kggA11 VAL 32 HA -0.04 0.21 0.62 -0.75 4.13 4.17 2kggA11 VAL 32 HB -0.07 0.04 0.08 -0.04 2.12 2.13 2kggA11 VAL 32 HG13 -0.15 0.01 0.02 -0.04 0.97 0.80 2kggA11 VAL 32 HG23 -0.06 0.03 -0.04 -0.04 0.95 0.84 2kggA11 CYS 33 H -0.05 -0.02 -0.16 -0.55 8.50 7.72 2kggA11 CYS 33 HA -0.03 0.16 0.43 -0.75 4.58 4.39 2kggA11 CYS 33 HB2 -0.01 -0.06 0.38 -0.04 2.97 3.25 2kggA11 CYS 33 HB3 -0.13 -0.03 0.21 -0.04 2.97 2.98 2kggA11 VAL 34 H 0.03 0.53 -0.14 -0.55 8.24 8.11 2kggA11 VAL 34 HA 0.09 0.18 0.89 -0.75 4.13 4.53 2kggA11 VAL 34 HB 0.21 -0.06 0.05 -0.04 2.12 2.28 2kggA11 VAL 34 HG13 -0.07 0.03 -0.20 -0.04 0.97 0.69 2kggA11 VAL 34 HG23 0.21 -0.03 0.08 -0.04 0.95 1.17 2kggA11 GLY 35 H 0.01 0.23 -0.67 -0.55 8.43 7.46 2kggA11 GLY 35 HA2 0.00 0.08 0.33 -0.51 4.01 3.92 2kggA11 GLY 35 HA3 0.02 -0.00 0.43 -0.51 4.01 3.94 2kggA11 VAL 36 H -0.01 0.88 0.23 -0.55 8.24 8.79 2kggA11 VAL 36 HA 0.03 0.15 0.87 -0.75 4.13 4.42 2kggA11 VAL 36 HB -0.05 -0.11 0.08 -0.04 2.12 2.00 2kggA11 VAL 36 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 2kggA11 VAL 36 HG23 -0.07 -0.00 -0.20 -0.04 0.95 0.64 2kggA11 SER 37 H 0.01 0.09 0.17 -0.55 8.46 8.19 2kggA11 SER 37 HA -0.00 0.31 0.83 -0.75 4.49 4.87 2kggA11 SER 37 HB2 0.00 -0.01 0.12 -0.04 3.95 4.03 2kggA11 SER 37 HB3 0.00 0.14 0.04 -0.04 3.93 4.07 2kggA11 PRO 38 HA 0.01 0.08 0.40 -0.51 4.44 4.42 2kggA11 PRO 38 HB2 0.01 0.08 -0.00 -0.04 2.28 2.33 2kggA11 PRO 38 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2kggA11 PRO 38 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2kggA11 PRO 38 HG3 0.00 0.11 0.08 -0.04 2.03 2.18 2kggA11 PRO 38 HD2 0.00 0.11 0.25 -0.04 3.68 4.00 2kggA11 PRO 38 HD3 -0.00 0.21 0.17 -0.04 3.65 3.99 2kggA11 GLU 39 H 0.01 0.07 -0.36 -0.55 8.60 7.77 2kggA11 GLU 39 HA 0.01 0.15 0.27 -0.75 4.29 3.97 2kggA11 GLU 39 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 2kggA11 GLU 39 HB3 0.01 -0.03 0.01 -0.04 1.99 1.93 2kggA11 GLU 39 HG2 0.01 0.02 -0.14 -0.04 2.34 2.18 2kggA11 GLU 39 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 2kggA11 MET 40 H 0.01 0.11 -0.30 -0.55 8.47 7.74 2kggA11 MET 40 HA 0.02 0.13 0.48 -0.75 4.52 4.38 2kggA11 MET 40 HB2 0.02 -0.06 0.10 -0.04 2.15 2.17 2kggA11 MET 40 HB3 0.03 0.04 0.10 -0.04 2.03 2.17 2kggA11 MET 40 HG2 0.07 0.05 -0.25 -0.04 2.63 2.45 2kggA11 MET 40 HG3 0.03 -0.00 -0.04 -0.04 2.56 2.50 2kggA11 MET 40 HE3 0.12 -0.02 0.03 -0.04 2.10 2.19 2kggA11 ALA 41 H 0.02 0.32 -0.10 -0.55 8.40 8.09 2kggA11 ALA 41 HA 0.03 0.07 0.29 -0.75 4.34 3.97 2kggA11 ALA 41 HB3 0.02 0.00 0.00 -0.04 1.41 1.40 2kggA11 GLU 42 H 0.02 0.30 -0.22 -0.55 8.60 8.15 2kggA11 GLU 42 HA 0.03 0.09 0.45 -0.75 4.29 4.11 2kggA11 GLU 42 HB2 0.02 0.06 0.05 -0.04 2.09 2.17 2kggA11 GLU 42 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 2kggA11 GLU 42 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.31 2kggA11 GLU 42 HG3 0.03 0.01 0.06 -0.04 2.34 2.40 2kggA11 ASN 43 H 0.02 0.13 -0.47 -0.55 8.53 7.66 2kggA11 ASN 43 HA 0.01 0.20 0.96 -0.75 4.76 5.18 2kggA11 ASN 43 HB2 0.01 0.25 0.15 -0.04 2.88 3.24 2kggA11 ASN 43 HB3 0.01 -0.08 0.02 -0.04 2.79 2.70 2kggA11 ASN 43 HD21 0.01 0.03 0.02 -0.04 7.03 7.06 2kggA11 ASN 43 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.62 2kggA11 GLU 44 H 0.02 0.74 0.20 -0.55 8.60 9.01 2kggA11 GLU 44 HA 0.01 0.22 1.04 -0.75 4.29 4.80 2kggA11 GLU 44 HB2 0.01 -0.03 -0.00 -0.04 2.09 2.03 2kggA11 GLU 44 HB3 -0.00 -0.07 0.09 -0.04 1.99 1.96 2kggA11 GLU 44 HG2 0.00 0.11 -0.15 -0.04 2.34 2.26 2kggA11 GLU 44 HG3 0.01 -0.05 -0.30 -0.04 2.34 1.96 2kggA11 ASP 45 H -0.01 0.13 0.13 -0.55 8.40 8.10 2kggA11 ASP 45 HA 0.01 0.08 0.47 -0.75 4.63 4.43 2kggA11 ASP 45 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.74 2kggA11 ASP 45 HB3 -0.03 0.00 -0.03 -0.04 2.70 2.60 2kggA11 TYR 46 H 0.07 0.22 0.23 -0.55 8.29 8.26 2kggA11 TYR 46 HA -0.09 0.08 0.59 -0.75 4.56 4.38 2kggA11 TYR 46 HB2 -0.08 0.04 0.01 -0.04 3.06 2.99 2kggA11 TYR 46 HB3 -0.11 0.13 0.13 -0.04 2.98 3.09 2kggA11 TYR 46 HD2 -0.18 0.02 -0.42 -0.04 7.15 6.52 2kggA11 TYR 46 HE2 -0.96 -0.01 -0.20 -0.04 6.85 5.64 2kggA11 ILE 47 H -0.44 0.27 0.22 -0.55 8.25 7.75 2kggA11 ILE 47 HA -0.36 0.01 0.80 -0.75 4.18 3.88 2kggA11 ILE 47 HB -0.25 0.03 0.02 -0.04 1.89 1.66 2kggA11 ILE 47 HG12 -0.15 0.19 -0.15 -0.04 1.49 1.33 2kggA11 ILE 47 HG13 -0.11 0.03 -0.07 -0.04 1.21 1.02 2kggA11 ILE 47 HG23 -0.16 0.02 -0.16 -0.04 0.93 0.59 2kggA11 ILE 47 HD13 -0.11 0.01 -0.21 -0.04 0.88 0.53 2kggA11 CYS 48 H -0.32 0.02 0.10 -0.55 8.50 7.76 2kggA11 CYS 48 HA -0.56 0.38 0.88 -0.75 4.58 4.53 2kggA11 CYS 48 HB2 -0.19 0.03 0.11 -0.04 2.97 2.88 2kggA11 CYS 48 HB3 -0.51 0.09 -0.04 -0.04 2.97 2.46 2kggA11 ILE 49 H -0.06 0.24 0.13 -0.55 8.25 8.01 2kggA11 ILE 49 HA -0.05 0.12 0.37 -0.75 4.18 3.88 2kggA11 ILE 49 HB 0.01 0.10 0.14 -0.04 1.89 2.10 2kggA11 ILE 49 HG12 0.02 0.02 -0.19 -0.04 1.49 1.30 2kggA11 ILE 49 HG13 -0.00 0.00 0.06 -0.04 1.21 1.23 2kggA11 ILE 49 HG23 0.08 0.01 0.07 -0.04 0.93 1.05 2kggA11 ILE 49 HD13 0.02 0.03 0.01 -0.04 0.88 0.90 2kggA11 ASN 50 H 0.03 0.05 -0.18 -0.55 8.53 7.89 2kggA11 ASN 50 HA 0.01 0.19 0.40 -0.75 4.76 4.60 2kggA11 ASN 50 HB2 0.07 -0.08 0.00 -0.04 2.88 2.83 2kggA11 ASN 50 HB3 0.03 0.12 -0.01 -0.04 2.79 2.89 2kggA11 ASN 50 HD21 0.03 0.05 -0.01 -0.04 7.03 7.06 2kggA11 ASN 50 HD22 0.04 0.05 -0.03 -0.04 7.74 7.76 2kggA11 CYS 51 H -0.04 -0.07 -0.34 -0.55 8.50 7.50 2kggA11 CYS 51 HA -0.03 0.23 0.47 -0.75 4.58 4.50 2kggA11 CYS 51 HB2 -0.14 -0.31 0.12 -0.04 2.97 2.61 2kggA11 CYS 51 HB3 -0.09 0.14 0.03 -0.04 2.97 3.01 2kggA11 ALA 52 H -0.07 0.30 -0.54 -0.55 8.40 7.55 2kggA11 ALA 52 HA -0.06 0.14 0.41 -0.75 4.34 4.07 2kggA11 ALA 52 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.26