============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 20 0.840 13.134 8.943 0.703 -99.200 -91.000 TRP 36 1.040 4.285 -3.231 -0.997 -99.200 -91.000 TRP6 36 1.020 2.027 -2.824 -1.547 -99.200 -91.000 TYR 37 0.840 8.978 2.799 -3.749 -99.200 -91.000 HIS 46 0.900 14.613 2.070 -2.904 -99.200 -91.000 TRP 47 1.040 14.465 5.134 -11.020 -99.200 -91.000 TRP6 47 1.020 12.884 3.444 -11.474 -99.200 -91.000 HIS 50 0.900 11.943 -0.472 -7.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2danA11 GLY 1 HA2 -0.00 -0.01 0.16 -0.51 4.01 3.65 2danA11 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.65 2danA11 SER 2 H -0.00 0.13 0.08 -0.55 8.46 8.12 2danA11 SER 2 HA -0.00 0.07 0.67 -0.75 4.49 4.48 2danA11 SER 2 HB2 -0.00 0.04 0.05 -0.04 3.95 3.99 2danA11 SER 2 HB3 -0.00 0.03 0.06 -0.04 3.93 3.97 2danA11 SER 3 H -0.00 0.06 0.15 -0.55 8.46 8.12 2danA11 SER 3 HA -0.00 0.18 0.61 -0.75 4.49 4.52 2danA11 SER 3 HB2 -0.00 -0.10 0.14 -0.04 3.95 3.95 2danA11 SER 3 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.90 2danA11 GLY 4 H -0.00 -0.02 0.01 -0.55 8.43 7.87 2danA11 GLY 4 HA2 -0.00 0.00 0.24 -0.51 4.01 3.74 2danA11 GLY 4 HA3 -0.00 0.27 0.81 -0.51 4.01 4.58 2danA11 SER 5 H -0.00 0.14 0.05 -0.55 8.46 8.10 2danA11 SER 5 HA -0.00 0.22 0.84 -0.75 4.49 4.79 2danA11 SER 5 HB2 -0.00 -0.02 0.20 -0.04 3.95 4.09 2danA11 SER 5 HB3 -0.00 0.03 0.13 -0.04 3.93 4.04 2danA11 SER 6 H -0.00 0.37 -0.22 -0.55 8.46 8.06 2danA11 SER 6 HA -0.00 0.01 0.50 -0.75 4.49 4.24 2danA11 SER 6 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2danA11 SER 6 HB3 -0.00 0.13 -0.13 -0.04 3.93 3.89 2danA11 GLY 7 H -0.00 0.08 0.04 -0.55 8.43 7.99 2danA11 GLY 7 HA2 -0.00 0.02 0.30 -0.51 4.01 3.81 2danA11 GLY 7 HA3 -0.00 0.28 0.97 -0.51 4.01 4.75 2danA11 LEU 8 H -0.00 0.10 0.08 -0.55 8.37 8.01 2danA11 LEU 8 HA -0.00 0.18 0.68 -0.75 4.35 4.45 2danA11 LEU 8 HB2 -0.00 0.00 0.23 -0.04 1.64 1.82 2danA11 LEU 8 HB3 -0.00 0.04 0.09 -0.04 1.64 1.73 2danA11 LEU 8 HG -0.00 0.04 -0.10 -0.04 1.64 1.54 2danA11 LEU 8 HD13 -0.00 -0.05 0.01 -0.04 0.93 0.85 2danA11 LEU 8 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.86 2danA11 GLU 9 H -0.00 0.42 -0.04 -0.55 8.60 8.43 2danA11 GLU 9 HA -0.00 0.16 0.86 -0.75 4.29 4.56 2danA11 GLU 9 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 2danA11 GLU 9 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 2danA11 GLU 9 HG2 -0.00 0.00 -0.08 -0.04 2.34 2.22 2danA11 GLU 9 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.30 2danA11 ALA 10 H -0.01 0.22 -0.06 -0.55 8.40 8.01 2danA11 ALA 10 HA -0.01 0.20 0.94 -0.75 4.34 4.72 2danA11 ALA 10 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2danA11 VAL 11 H -0.01 0.25 -0.01 -0.55 8.24 7.93 2danA11 VAL 11 HA -0.01 0.17 0.97 -0.75 4.13 4.51 2danA11 VAL 11 HB -0.01 -0.01 -0.08 -0.04 2.12 1.98 2danA11 VAL 11 HG13 -0.01 -0.00 0.04 -0.04 0.97 0.96 2danA11 VAL 11 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 2danA11 ALA 12 H -0.01 0.17 0.11 -0.55 8.40 8.12 2danA11 ALA 12 HA -0.02 0.18 0.88 -0.75 4.34 4.63 2danA11 ALA 12 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 2danA11 PRO 13 HA -0.02 0.06 0.41 -0.51 4.44 4.37 2danA11 PRO 13 HB2 -0.04 0.10 0.05 -0.04 2.28 2.36 2danA11 PRO 13 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 2danA11 PRO 13 HG2 -0.03 0.03 -0.02 -0.04 2.03 1.96 2danA11 PRO 13 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 2danA11 PRO 13 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 2danA11 PRO 13 HD3 -0.02 0.17 0.21 -0.04 3.65 3.98 2danA11 GLU 14 H -0.04 0.13 0.18 -0.55 8.60 8.33 2danA11 GLU 14 HA -0.07 0.21 0.94 -0.75 4.29 4.62 2danA11 GLU 14 HB2 -0.04 -0.00 -0.01 -0.04 2.09 2.00 2danA11 GLU 14 HB3 -0.07 -0.01 -0.03 -0.04 1.99 1.85 2danA11 GLU 14 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.23 2danA11 GLU 14 HG3 -0.05 0.05 0.03 -0.04 2.34 2.33 2danA11 ARG 15 H -0.13 0.25 0.17 -0.55 8.46 8.20 2danA11 ARG 15 HA -0.27 0.13 0.63 -0.75 4.34 4.08 2danA11 ARG 15 HB2 -0.20 0.05 -0.01 -0.04 1.90 1.70 2danA11 ARG 15 HB3 -0.15 0.06 0.02 -0.04 1.80 1.69 2danA11 ARG 15 HG2 -0.10 -0.13 -0.34 -0.04 1.67 1.06 2danA11 ARG 15 HG3 -0.11 0.02 -0.03 -0.04 1.67 1.50 2danA11 ARG 15 HD2 -0.06 -0.00 -0.11 -0.04 3.22 3.00 2danA11 ARG 15 HD3 -0.07 -0.04 -0.07 -0.04 3.22 3.00 2danA11 PRO 16 HA -0.56 0.12 0.35 -0.51 4.44 3.84 2danA11 PRO 16 HB2 -1.47 -0.14 0.01 -0.04 2.28 0.64 2danA11 PRO 16 HB3 -2.78 0.08 -0.00 -0.04 2.02 -0.72 2danA11 PRO 16 HG2 -0.84 -0.03 -0.25 -0.04 2.03 0.86 2danA11 PRO 16 HG3 -3.31 0.05 -0.20 -0.04 2.03 -1.46 2danA11 PRO 16 HD2 -0.51 0.25 0.18 -0.04 3.68 3.57 2danA11 PRO 16 HD3 -0.81 0.14 0.08 -0.04 3.65 3.01 2danA11 ARG 17 H -0.31 0.21 0.09 -0.55 8.46 7.90 2danA11 ARG 17 HA -0.11 0.13 0.50 -0.75 4.34 4.11 2danA11 ARG 17 HB2 -0.11 0.07 -0.32 -0.04 1.90 1.49 2danA11 ARG 17 HB3 -0.07 0.04 -0.07 -0.04 1.80 1.66 2danA11 ARG 17 HG2 -0.06 0.04 -0.08 -0.04 1.67 1.53 2danA11 ARG 17 HG3 -0.05 -0.31 -0.34 -0.04 1.67 0.93 2danA11 ARG 17 HD2 -0.06 -0.28 -0.69 -0.04 3.22 2.15 2danA11 ARG 17 HD3 -0.09 0.14 -0.12 -0.04 3.22 3.11 2danA11 CYS 18 H -0.02 0.62 0.09 -0.55 8.50 8.64 2danA11 CYS 18 HA -0.07 0.14 0.18 -0.75 4.58 4.08 2danA11 CYS 18 HB2 0.06 0.27 0.22 -0.04 2.97 3.47 2danA11 CYS 18 HB3 0.05 -0.32 0.21 -0.04 2.97 2.87 2danA11 ALA 19 H -0.33 0.13 0.32 -0.55 8.40 7.97 2danA11 ALA 19 HA -0.24 0.32 0.86 -0.75 4.34 4.52 2danA11 ALA 19 HB3 -0.61 0.02 0.14 -0.04 1.41 0.92 2danA11 TYR 20 H 0.13 -0.29 0.03 -0.55 8.29 7.60 2danA11 TYR 20 HA 0.04 0.36 0.96 -0.75 4.56 5.16 2danA11 TYR 20 HB2 0.23 0.09 0.04 -0.04 3.06 3.37 2danA11 TYR 20 HB3 0.17 -0.22 0.14 -0.04 2.98 3.03 2danA11 TYR 20 HD2 0.12 -0.04 -0.18 -0.04 7.15 7.01 2danA11 TYR 20 HE2 0.06 0.05 -0.05 -0.04 6.85 6.87 2danA11 CYS 21 H 0.21 -0.26 0.14 -0.55 8.50 8.04 2danA11 CYS 21 HA -0.03 0.36 0.87 -0.75 4.58 5.03 2danA11 CYS 21 HB2 0.11 0.14 0.08 -0.04 2.97 3.25 2danA11 CYS 21 HB3 0.35 -0.00 -0.02 -0.04 2.97 3.25 2danA11 SER 22 H 0.02 -0.26 -0.17 -0.55 8.46 7.50 2danA11 SER 22 HA -0.04 0.32 0.24 -0.75 4.49 4.25 2danA11 SER 22 HB2 -0.03 0.23 0.05 -0.04 3.95 4.16 2danA11 SER 22 HB3 -0.04 0.02 0.13 -0.04 3.93 4.01 2danA11 ALA 23 H 0.03 -0.22 -0.10 -0.55 8.40 7.56 2danA11 ALA 23 HA -0.01 0.33 0.83 -0.75 4.34 4.74 2danA11 ALA 23 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 2danA11 GLU 24 H -0.02 0.17 0.11 -0.55 8.60 8.32 2danA11 GLU 24 HA -0.09 0.25 0.34 -0.75 4.29 4.04 2danA11 GLU 24 HB2 -0.03 -0.08 0.16 -0.04 2.09 2.10 2danA11 GLU 24 HB3 -0.05 0.07 -0.03 -0.04 1.99 1.94 2danA11 GLU 24 HG2 -0.08 0.10 0.00 -0.04 2.34 2.32 2danA11 GLU 24 HG3 -0.06 -0.02 0.07 -0.04 2.34 2.30 2danA11 ALA 25 H -0.13 0.24 -0.19 -0.55 8.40 7.78 2danA11 ALA 25 HA 0.07 0.03 0.47 -0.75 4.34 4.17 2danA11 ALA 25 HB3 0.16 -0.05 -0.34 -0.04 1.41 1.13 2danA11 SER 26 H 0.20 0.04 0.10 -0.55 8.46 8.25 2danA11 SER 26 HA 0.07 0.25 0.87 -0.75 4.49 4.92 2danA11 SER 26 HB2 0.09 -0.01 0.08 -0.04 3.95 4.07 2danA11 SER 26 HB3 0.10 0.01 -0.02 -0.04 3.93 3.98 2danA11 LYS 27 H 0.27 0.02 0.20 -0.55 8.42 8.35 2danA11 LYS 27 HA 0.21 0.25 0.96 -0.75 4.32 4.99 2danA11 LYS 27 HB2 0.11 -0.03 0.02 -0.04 1.87 1.93 2danA11 LYS 27 HB3 0.07 0.07 0.08 -0.04 1.79 1.96 2danA11 LYS 27 HG2 0.11 -0.09 -0.07 -0.04 1.46 1.37 2danA11 LYS 27 HG3 0.07 -0.00 -0.02 -0.04 1.46 1.46 2danA11 LYS 27 HD2 0.07 0.01 -0.03 -0.04 1.69 1.70 2danA11 LYS 27 HD3 0.13 0.19 -0.20 -0.04 1.68 1.76 2danA11 LYS 27 HE2 0.08 -0.08 -0.14 -0.04 2.99 2.82 2danA11 LYS 27 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.95 2danA11 ARG 28 H -0.14 0.19 0.12 -0.55 8.46 8.08 2danA11 ARG 28 HA -0.34 0.15 0.93 -0.75 4.34 4.33 2danA11 ARG 28 HB2 -0.55 0.02 0.04 -0.04 1.90 1.37 2danA11 ARG 28 HB3 -0.53 -0.13 0.05 -0.04 1.80 1.15 2danA11 ARG 28 HG2 -2.74 0.03 -0.14 -0.04 1.67 -1.22 2danA11 ARG 28 HG3 -3.32 -0.03 -0.18 -0.04 1.67 -1.90 2danA11 ARG 28 HD2 -0.89 -0.08 -0.39 -0.04 3.22 1.82 2danA11 ARG 28 HD3 -1.41 -0.04 -0.21 -0.04 3.22 1.53 2danA11 CYS 29 H -0.10 0.37 0.15 -0.55 8.50 8.37 2danA11 CYS 29 HA 0.07 0.09 0.42 -0.75 4.58 4.40 2danA11 CYS 29 HB2 0.24 0.12 0.13 -0.04 2.97 3.42 2danA11 CYS 29 HB3 0.17 -0.28 0.30 -0.04 2.97 3.12 2danA11 SER 30 H 0.01 0.18 0.23 -0.55 8.46 8.34 2danA11 SER 30 HA -0.01 0.17 0.38 -0.75 4.49 4.28 2danA11 SER 30 HB2 -0.02 0.01 0.15 -0.04 3.95 4.06 2danA11 SER 30 HB3 -0.02 -0.01 0.03 -0.04 3.93 3.89 2danA11 ARG 31 H 0.08 -0.22 -0.75 -0.55 8.46 7.01 2danA11 ARG 31 HA 0.04 0.26 0.70 -0.75 4.34 4.59 2danA11 ARG 31 HB2 0.23 -0.17 0.07 -0.04 1.90 1.99 2danA11 ARG 31 HB3 0.15 0.10 0.00 -0.04 1.80 2.02 2danA11 ARG 31 HG2 0.02 0.09 -0.11 -0.04 1.67 1.62 2danA11 ARG 31 HG3 0.07 -0.11 -0.02 -0.04 1.67 1.57 2danA11 ARG 31 HD2 0.17 -0.03 -0.01 -0.04 3.22 3.31 2danA11 ARG 31 HD3 0.23 0.07 -0.03 -0.04 3.22 3.46 2danA11 CYS 32 H 0.11 -0.21 0.06 -0.55 8.50 7.92 2danA11 CYS 32 HA 0.03 0.39 0.84 -0.75 4.58 5.08 2danA11 CYS 32 HB2 0.03 0.26 0.08 -0.04 2.97 3.30 2danA11 CYS 32 HB3 0.03 -0.14 0.08 -0.04 2.97 2.90 2danA11 GLN 33 H 0.03 -0.04 0.22 -0.55 8.47 8.14 2danA11 GLN 33 HA -0.14 -0.06 0.31 -0.75 4.36 3.71 2danA11 GLN 33 HB2 -0.05 0.25 0.11 -0.04 2.15 2.41 2danA11 GLN 33 HB3 -0.12 -0.07 0.11 -0.04 2.02 1.90 2danA11 GLN 33 HG2 -0.04 -0.02 -0.14 -0.04 2.40 2.15 2danA11 GLN 33 HG3 -0.04 0.11 -0.14 -0.04 2.39 2.28 2danA11 GLN 33 HE21 -0.00 0.04 -0.19 -0.04 6.97 6.77 2danA11 GLN 33 HE22 -0.02 -0.03 -0.16 -0.04 7.69 7.44 2danA11 ASN 34 H 0.01 -0.15 -0.19 -0.55 8.53 7.66 2danA11 ASN 34 HA -0.07 0.30 0.85 -0.75 4.76 5.08 2danA11 ASN 34 HB2 0.06 -0.14 -0.06 -0.04 2.88 2.70 2danA11 ASN 34 HB3 0.04 -0.01 0.07 -0.04 2.79 2.85 2danA11 ASN 34 HD21 -0.00 0.09 -0.48 -0.04 7.03 6.60 2danA11 ASN 34 HD22 -0.00 0.13 -0.10 -0.04 7.74 7.73 2danA11 GLU 35 H -0.12 -0.10 0.07 -0.55 8.60 7.90 2danA11 GLU 35 HA -0.10 0.32 0.88 -0.75 4.29 4.64 2danA11 GLU 35 HB2 0.05 0.05 -0.10 -0.04 2.09 2.05 2danA11 GLU 35 HB3 -0.04 -0.14 0.00 -0.04 1.99 1.77 2danA11 GLU 35 HG2 -0.32 0.01 0.02 -0.04 2.34 2.01 2danA11 GLU 35 HG3 -0.76 0.06 0.09 -0.04 2.34 1.69 2danA11 TRP 36 H -0.20 0.26 0.17 -0.55 7.97 7.66 2danA11 TRP 36 HA -0.04 0.25 0.93 -0.75 4.62 4.99 2danA11 TRP 36 HB2 -0.17 0.27 0.03 -0.04 3.23 3.32 2danA11 TRP 36 HB3 -0.09 -0.12 -0.22 -0.04 3.23 2.76 2danA11 TRP 36 HD1 -0.06 0.05 -0.13 -0.04 7.22 7.04 2danA11 TRP 36 HE1 -0.01 0.08 -0.15 -0.04 10.20 10.08 2danA11 TRP 36 HE3 0.00 -0.08 -0.51 -0.04 7.59 6.96 2danA11 TRP 36 HZ2 0.00 0.04 -0.11 -0.04 7.44 7.34 2danA11 TRP 36 HZ3 0.01 0.26 -0.62 -0.04 7.13 6.74 2danA11 TRP 36 HH2 0.01 0.05 -0.10 -0.04 7.19 7.11 2danA11 TYR 37 H 0.35 0.56 0.12 -0.55 8.29 8.77 2danA11 TYR 37 HA 0.11 -0.17 0.73 -0.75 4.56 4.47 2danA11 TYR 37 HB2 0.06 0.11 -0.06 -0.04 3.06 3.12 2danA11 TYR 37 HB3 0.05 0.01 0.04 -0.04 2.98 3.05 2danA11 TYR 37 HD2 0.03 -0.11 -0.26 -0.04 7.15 6.76 2danA11 TYR 37 HE2 -0.08 -0.01 -0.15 -0.04 6.85 6.57 2danA11 CYS 38 H 0.15 0.02 0.14 -0.55 8.50 8.26 2danA11 CYS 38 HA 0.10 0.08 0.47 -0.75 4.58 4.48 2danA11 CYS 38 HB2 0.06 0.19 -0.00 -0.04 2.97 3.18 2danA11 CYS 38 HB3 0.07 -0.01 -0.11 -0.04 2.97 2.88 2danA11 CYS 39 H 0.13 -0.04 -0.13 -0.55 8.50 7.92 2danA11 CYS 39 HA 0.05 0.32 0.79 -0.75 4.58 4.99 2danA11 CYS 39 HB2 0.02 -0.09 0.00 -0.04 2.97 2.86 2danA11 CYS 39 HB3 -0.00 -0.10 0.07 -0.04 2.97 2.90 2danA11 ARG 40 H -0.00 0.27 0.13 -0.55 8.46 8.30 2danA11 ARG 40 HA -0.06 0.11 0.35 -0.75 4.34 3.99 2danA11 ARG 40 HB2 -0.04 0.09 0.10 -0.04 1.90 2.02 2danA11 ARG 40 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.82 2danA11 ARG 40 HG2 -0.07 0.06 -0.06 -0.04 1.67 1.56 2danA11 ARG 40 HG3 -0.11 -0.02 -0.27 -0.04 1.67 1.22 2danA11 ARG 40 HD2 -0.10 -0.06 -0.00 -0.04 3.22 3.02 2danA11 ARG 40 HD3 -0.06 0.05 -0.01 -0.04 3.22 3.16 2danA11 GLU 41 H -0.06 0.12 -0.11 -0.55 8.60 8.00 2danA11 GLU 41 HA -0.11 0.14 0.33 -0.75 4.29 3.90 2danA11 GLU 41 HB2 -0.07 0.03 0.10 -0.04 2.09 2.11 2danA11 GLU 41 HB3 -0.12 -0.04 0.01 -0.04 1.99 1.80 2danA11 GLU 41 HG2 -0.13 -0.01 -0.04 -0.04 2.34 2.13 2danA11 GLU 41 HG3 -0.08 0.05 0.03 -0.04 2.34 2.31 2danA11 CYS 42 H -0.09 0.09 -0.30 -0.55 8.50 7.65 2danA11 CYS 42 HA -0.45 0.10 0.42 -0.75 4.58 3.89 2danA11 CYS 42 HB2 0.13 0.11 0.17 -0.04 2.97 3.34 2danA11 CYS 42 HB3 0.33 -0.09 0.07 -0.04 2.97 3.24 2danA11 GLN 43 H -0.17 0.39 -0.17 -0.55 8.47 7.97 2danA11 GLN 43 HA -1.80 -0.01 0.32 -0.75 4.36 2.11 2danA11 GLN 43 HB2 -0.68 -0.04 0.03 -0.04 2.15 1.42 2danA11 GLN 43 HB3 -0.33 0.19 0.07 -0.04 2.02 1.91 2danA11 GLN 43 HG2 -0.29 0.05 0.02 -0.04 2.40 2.14 2danA11 GLN 43 HG3 -0.87 -0.06 0.01 -0.04 2.39 1.43 2danA11 GLN 43 HE21 -0.04 0.02 -0.08 -0.04 6.97 6.83 2danA11 GLN 43 HE22 -0.10 0.03 -0.10 -0.04 7.69 7.48 2danA11 VAL 44 H -0.16 0.30 -0.86 -0.55 8.24 6.97 2danA11 VAL 44 HA -0.11 0.12 0.81 -0.75 4.13 4.19 2danA11 VAL 44 HB -0.11 0.12 0.15 -0.04 2.12 2.25 2danA11 VAL 44 HG13 -0.13 -0.01 -0.01 -0.04 0.97 0.78 2danA11 VAL 44 HG23 -0.18 -0.04 -0.13 -0.04 0.95 0.56 2danA11 LYS 45 H -0.08 0.43 0.23 -0.55 8.42 8.45 2danA11 LYS 45 HA 0.08 0.11 0.54 -0.75 4.32 4.29 2danA11 LYS 45 HB2 -0.27 -0.06 0.21 -0.04 1.87 1.70 2danA11 LYS 45 HB3 0.20 0.04 0.06 -0.04 1.79 2.04 2danA11 LYS 45 HG2 -0.07 0.03 0.02 -0.04 1.46 1.40 2danA11 LYS 45 HG3 -0.23 0.18 -0.00 -0.04 1.46 1.36 2danA11 LYS 45 HD2 -1.69 -0.05 -0.04 -0.04 1.69 -0.13 2danA11 LYS 45 HD3 -0.15 0.06 -0.02 -0.04 1.68 1.52 2danA11 LYS 45 HE2 -0.15 0.05 -0.06 -0.04 2.99 2.78 2danA11 LYS 45 HE3 -0.34 -0.19 -0.28 -0.04 2.99 2.14 2danA11 HIS 46 H 0.31 0.58 0.08 -0.55 8.41 8.83 2danA11 HIS 46 HA 0.25 0.14 0.47 -0.75 4.63 4.74 2danA11 HIS 46 HB2 0.40 -0.00 -0.01 -0.04 3.26 3.61 2danA11 HIS 46 HB3 0.44 -0.01 -0.06 -0.04 3.20 3.52 2danA11 HIS 46 HD2 0.13 0.02 0.11 -0.04 6.97 7.18 2danA11 HIS 46 HE1 0.16 0.03 -0.07 -0.04 7.75 7.83 2danA11 TRP 47 H 0.32 0.15 -1.03 -0.55 7.97 6.86 2danA11 TRP 47 HA 0.07 -0.05 0.36 -0.75 4.62 4.24 2danA11 TRP 47 HB2 -0.02 0.11 0.20 -0.04 3.23 3.47 2danA11 TRP 47 HB3 -0.01 0.08 0.13 -0.04 3.23 3.39 2danA11 TRP 47 HD1 -0.02 0.03 -0.04 -0.04 7.22 7.15 2danA11 TRP 47 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.15 2danA11 TRP 47 HE3 0.12 0.09 0.10 -0.04 7.59 7.86 2danA11 TRP 47 HZ2 -0.03 0.07 -0.02 -0.04 7.44 7.42 2danA11 TRP 47 HZ3 0.13 -0.11 -0.00 -0.04 7.13 7.11 2danA11 TRP 47 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.10 2danA11 GLU 48 H 0.18 0.29 -0.16 -0.55 8.60 8.36 2danA11 GLU 48 HA -0.13 0.03 0.31 -0.75 4.29 3.75 2danA11 GLU 48 HB2 0.06 0.02 0.12 -0.04 2.09 2.25 2danA11 GLU 48 HB3 0.01 0.01 0.04 -0.04 1.99 2.02 2danA11 GLU 48 HG2 -0.04 0.03 -0.18 -0.04 2.34 2.11 2danA11 GLU 48 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.31 2danA11 LYS 49 H -0.21 0.23 -0.48 -0.55 8.42 7.40 2danA11 LYS 49 HA -0.16 0.09 0.65 -0.75 4.32 4.16 2danA11 LYS 49 HB2 -0.67 0.09 0.16 -0.04 1.87 1.41 2danA11 LYS 49 HB3 -0.09 -0.02 0.06 -0.04 1.79 1.70 2danA11 LYS 49 HG2 0.06 0.00 0.04 -0.04 1.46 1.52 2danA11 LYS 49 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.39 2danA11 LYS 49 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 2danA11 LYS 49 HD3 -0.03 -0.09 -0.01 -0.04 1.68 1.52 2danA11 LYS 49 HE2 0.25 -0.05 0.10 -0.04 2.99 3.26 2danA11 LYS 49 HE3 0.24 0.02 0.05 -0.04 2.99 3.26 2danA11 HIS 50 H -0.41 0.52 0.13 -0.55 8.41 8.11 2danA11 HIS 50 HA -0.11 0.07 0.57 -0.75 4.63 4.40 2danA11 HIS 50 HB2 0.20 -0.01 -0.05 -0.04 3.26 3.37 2danA11 HIS 50 HB3 -0.08 -0.08 0.16 -0.04 3.20 3.16 2danA11 HIS 50 HD2 0.51 0.05 -0.02 -0.04 6.97 7.46 2danA11 HIS 50 HE1 0.10 0.04 -0.13 -0.04 7.75 7.72 2danA11 GLY 51 H -1.08 0.42 0.18 -0.55 8.43 7.41 2danA11 GLY 51 HA2 -1.46 -0.07 0.28 -0.51 4.01 2.25 2danA11 GLY 51 HA3 -1.49 0.06 0.21 -0.51 4.01 2.27 2danA11 LYS 52 H -0.43 0.14 -1.00 -0.55 8.42 6.59 2danA11 LYS 52 HA -0.20 -0.02 0.33 -0.75 4.32 3.67 2danA11 LYS 52 HB2 -0.16 0.17 0.12 -0.04 1.87 1.96 2danA11 LYS 52 HB3 -0.12 -0.06 0.03 -0.04 1.79 1.60 2danA11 LYS 52 HG2 -0.15 -0.08 0.06 -0.04 1.46 1.25 2danA11 LYS 52 HG3 -0.19 0.23 0.11 -0.04 1.46 1.57 2danA11 LYS 52 HD2 -0.08 0.01 0.09 -0.04 1.69 1.67 2danA11 LYS 52 HD3 -0.07 -0.06 0.04 -0.04 1.68 1.55 2danA11 LYS 52 HE2 -0.09 0.17 0.07 -0.04 2.99 3.10 2danA11 LYS 52 HE3 -0.05 -0.07 0.04 -0.04 2.99 2.86 2danA11 THR 53 H -0.23 0.43 0.06 -0.55 8.28 7.99 2danA11 THR 53 HA -0.11 0.18 0.83 -0.75 4.39 4.53 2danA11 THR 53 HB -0.05 -0.05 0.12 -0.04 4.32 4.30 2danA11 THR 53 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.09 2danA11 CYS 54 H -0.47 0.40 -0.32 -0.55 8.50 7.56 2danA11 CYS 54 HA -0.46 -0.14 0.22 -0.75 4.58 3.44 2danA11 CYS 54 HB2 -1.05 -0.09 -0.40 -0.04 2.97 1.39 2danA11 CYS 54 HB3 -0.49 0.20 -0.07 -0.04 2.97 2.57 2danA11 SER 55 H -0.03 -0.10 0.02 -0.55 8.46 7.81 2danA11 SER 55 HA 0.02 0.06 0.14 -0.75 4.49 3.96 2danA11 SER 55 HB2 0.01 -0.00 0.09 -0.04 3.95 4.02 2danA11 SER 55 HB3 0.03 -0.13 -0.24 -0.04 3.93 3.55 2danA11 GLY 56 H -0.02 -0.14 -0.20 -0.55 8.43 7.52 2danA11 GLY 56 HA2 -0.02 0.16 0.49 -0.51 4.01 4.12 2danA11 GLY 56 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.75 2danA11 PRO 57 HA -0.00 0.11 0.36 -0.51 4.44 4.40 2danA11 PRO 57 HB2 -0.00 -0.08 -0.02 -0.04 2.28 2.14 2danA11 PRO 57 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2danA11 PRO 57 HG2 -0.01 -0.06 0.06 -0.04 2.03 1.98 2danA11 PRO 57 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 2danA11 PRO 57 HD2 -0.01 0.02 0.28 -0.04 3.68 3.92 2danA11 PRO 57 HD3 -0.01 0.49 0.39 -0.04 3.65 4.48 2danA11 SER 58 H -0.00 0.03 -0.32 -0.55 8.46 7.62 2danA11 SER 58 HA 0.00 -0.09 0.29 -0.75 4.49 3.94 2danA11 SER 58 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 2danA11 SER 58 HB3 0.01 0.08 -0.10 -0.04 3.93 3.87 2danA11 SER 59 H 0.00 0.02 0.15 -0.55 8.46 8.09 2danA11 SER 59 HA 0.01 -0.04 0.34 -0.75 4.49 4.04 2danA11 SER 59 HB2 0.01 0.29 0.05 -0.04 3.95 4.26 2danA11 SER 59 HB3 0.01 -0.03 0.19 -0.04 3.93 4.06 2danA11 GLY 60 H 0.00 -0.09 -0.13 -0.55 8.43 7.66 2danA11 GLY 60 HA2 0.00 0.22 0.72 -0.51 4.01 4.44 2danA11 GLY 60 HA3 0.00 0.18 0.13 -0.51 4.01 3.81