============================================================================= 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. HIS 16 0.900 75.480 144.860 56.434 -99.200 -91.000 TYR 27 0.840 78.037 147.984 48.375 -99.200 -91.000 HIS 28 0.900 80.212 145.273 56.239 -99.200 -91.000 PHE 39 1.000 77.006 145.957 43.019 -99.200 -91.000 TYR 48 0.840 73.357 131.081 48.889 -99.200 -91.000 TRP 50 1.040 70.744 127.891 52.059 -99.200 -91.000 TRP6 50 1.020 70.632 130.130 52.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i5511 THR 1 HA 0.00 -0.12 0.21 -0.75 4.39 3.73 3i5511 THR 1 HB 0.00 -0.01 -0.01 -0.04 4.32 4.26 3i5511 THR 1 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 3i5511 GLY 2 H 0.00 0.05 0.09 -0.55 8.43 8.02 3i5511 GLY 2 HA2 -0.00 0.16 0.60 -0.51 4.01 4.26 3i5511 GLY 2 HA3 -0.00 -0.06 0.34 -0.51 4.01 3.79 3i5511 ALA 3 H -0.00 0.18 0.18 -0.55 8.40 8.21 3i5511 ALA 3 HA 0.00 0.15 0.50 -0.75 4.34 4.24 3i5511 ALA 3 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 3i5511 GLY 4 H -0.00 -0.12 -0.52 -0.55 8.43 7.24 3i5511 GLY 4 HA2 -0.00 0.18 0.40 -0.51 4.01 4.09 3i5511 GLY 4 HA3 -0.00 -0.06 0.34 -0.51 4.01 3.78 3i5511 THR 5 H 0.00 0.11 0.10 -0.55 8.28 7.94 3i5511 THR 5 HA 0.00 0.08 0.34 -0.75 4.39 4.05 3i5511 THR 5 HB 0.00 0.06 0.06 -0.04 4.32 4.40 3i5511 THR 5 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 3i5511 PRO 6 HA 0.00 0.05 0.39 -0.51 4.44 4.37 3i5511 PRO 6 HB2 0.00 0.13 -0.01 -0.04 2.28 2.36 3i5511 PRO 6 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 3i5511 PRO 6 HG2 0.00 0.40 -0.21 -0.04 2.03 2.18 3i5511 PRO 6 HG3 0.00 -0.13 0.08 -0.04 2.03 1.93 3i5511 PRO 6 HD2 0.00 -0.15 -0.17 -0.04 3.68 3.32 3i5511 PRO 6 HD3 0.00 0.14 0.09 -0.04 3.65 3.84 3i5511 SER 7 H 0.00 0.32 -0.46 -0.55 8.46 7.78 3i5511 SER 7 HA 0.00 0.02 0.47 -0.75 4.49 4.22 3i5511 SER 7 HB2 0.00 0.24 -0.04 -0.04 3.95 4.11 3i5511 SER 7 HB3 0.00 -0.08 0.12 -0.04 3.93 3.93 3i5511 GLN 8 H 0.00 0.76 -0.39 -0.55 8.47 8.30 3i5511 GLN 8 HA 0.00 0.06 0.54 -0.75 4.36 4.21 3i5511 GLN 8 HB2 0.00 0.14 0.14 -0.04 2.15 2.39 3i5511 GLN 8 HB3 0.00 -0.06 0.08 -0.04 2.02 1.99 3i5511 GLN 8 HG2 0.00 0.18 -0.08 -0.04 2.40 2.46 3i5511 GLN 8 HG3 0.00 -0.12 -0.04 -0.04 2.39 2.19 3i5511 GLN 8 HE21 0.00 -0.05 -0.10 -0.04 6.97 6.79 3i5511 GLN 8 HE22 0.00 0.19 -0.24 -0.04 7.69 7.60 3i5511 GLY 9 H 0.00 0.37 -0.15 -0.55 8.43 8.10 3i5511 GLY 9 HA2 0.00 0.08 0.42 -0.51 4.01 4.00 3i5511 GLY 9 HA3 0.00 0.04 0.28 -0.51 4.01 3.83 3i5511 LYS 10 H 0.00 0.22 -0.28 -0.55 8.42 7.80 3i5511 LYS 10 HA 0.00 0.07 0.40 -0.75 4.32 4.05 3i5511 LYS 10 HB2 0.00 0.15 0.06 -0.04 1.87 2.04 3i5511 LYS 10 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 3i5511 LYS 10 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 3i5511 LYS 10 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 3i5511 LYS 10 HD2 0.00 0.03 0.01 -0.04 1.69 1.70 3i5511 LYS 10 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 3i5511 LYS 10 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 3i5511 LYS 10 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 3i5511 LYS 11 H 0.01 0.28 -0.78 -0.55 8.42 7.37 3i5511 LYS 11 HA 0.01 0.01 0.51 -0.75 4.32 4.09 3i5511 LYS 11 HB2 0.01 0.23 0.22 -0.04 1.87 2.28 3i5511 LYS 11 HB3 0.01 -0.07 0.15 -0.04 1.79 1.84 3i5511 LYS 11 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.34 3i5511 LYS 11 HG3 0.01 0.08 0.03 -0.04 1.46 1.54 3i5511 LYS 11 HD2 0.01 0.03 0.10 -0.04 1.69 1.78 3i5511 LYS 11 HD3 0.01 -0.06 0.04 -0.04 1.68 1.62 3i5511 LYS 11 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 3i5511 LYS 11 HE3 0.00 0.11 -0.05 -0.04 2.99 3.01 3i5511 ASN 12 H 0.01 0.42 0.13 -0.55 8.53 8.54 3i5511 ASN 12 HA 0.01 0.22 0.91 -0.75 4.76 5.15 3i5511 ASN 12 HB2 0.01 -0.04 0.14 -0.04 2.88 2.95 3i5511 ASN 12 HB3 0.01 0.06 -0.09 -0.04 2.79 2.73 3i5511 ASN 12 HD21 0.01 -0.04 -0.00 -0.04 7.03 6.95 3i5511 ASN 12 HD22 0.01 -0.00 0.00 -0.04 7.74 7.70 3i5511 THR 13 H 0.01 0.07 -0.11 -0.55 8.28 7.70 3i5511 THR 13 HA 0.01 0.15 0.71 -0.75 4.39 4.50 3i5511 THR 13 HB 0.01 -0.03 -0.00 -0.04 4.32 4.26 3i5511 THR 13 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 3i5511 THR 14 H 0.02 0.19 0.16 -0.55 8.28 8.10 3i5511 THR 14 HA 0.02 0.21 0.93 -0.75 4.39 4.79 3i5511 THR 14 HB 0.02 -0.01 0.08 -0.04 4.32 4.37 3i5511 THR 14 HG23 0.03 -0.00 -0.26 -0.04 1.22 0.96 3i5511 THR 15 H -0.00 0.19 -0.02 -0.55 8.28 7.90 3i5511 THR 15 HA 0.08 0.13 0.81 -0.75 4.39 4.65 3i5511 THR 15 HB -0.95 -0.05 0.03 -0.04 4.32 3.31 3i5511 THR 15 HG23 0.05 0.02 -0.27 -0.04 1.22 0.98 3i5511 HIS 16 H -0.12 0.17 0.10 -0.55 8.41 8.01 3i5511 HIS 16 HA 0.00 0.11 0.14 -0.75 4.63 4.13 3i5511 HIS 16 HB2 -0.04 0.03 0.11 -0.04 3.26 3.32 3i5511 HIS 16 HB3 -0.00 0.11 -0.18 -0.04 3.20 3.09 3i5511 HIS 16 HD2 -0.17 0.03 0.03 -0.04 6.97 6.82 3i5511 HIS 16 HE1 -0.08 0.02 0.01 -0.04 7.75 7.65 3i5511 THR 17 H 0.17 0.69 0.28 -0.55 8.28 8.87 3i5511 THR 17 HA 0.10 0.19 0.84 -0.75 4.39 4.77 3i5511 THR 17 HB 0.12 0.01 0.03 -0.04 4.32 4.44 3i5511 THR 17 HG23 0.08 0.03 -0.22 -0.04 1.22 1.07 3i5511 LYS 18 H 0.08 0.19 0.10 -0.55 8.42 8.23 3i5511 LYS 18 HA 0.07 -0.05 0.18 -0.75 4.32 3.77 3i5511 LYS 18 HB2 0.04 -0.00 0.11 -0.04 1.87 1.97 3i5511 LYS 18 HB3 0.03 -0.00 0.11 -0.04 1.79 1.89 3i5511 LYS 18 HG2 0.00 0.05 -0.18 -0.04 1.46 1.29 3i5511 LYS 18 HG3 0.02 0.13 -0.14 -0.04 1.46 1.43 3i5511 LYS 18 HD2 0.02 -0.05 0.02 -0.04 1.69 1.63 3i5511 LYS 18 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 3i5511 LYS 18 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 3i5511 LYS 18 HE3 0.00 0.25 0.09 -0.04 2.99 3.30 3i5511 CYS 19 H 0.09 0.57 0.23 -0.55 8.50 8.84 3i5511 CYS 19 HA 0.01 0.10 0.50 -0.75 4.58 4.43 3i5511 CYS 19 HB2 0.20 -0.04 0.20 -0.04 2.97 3.29 3i5511 CYS 19 HB3 0.06 -0.07 0.16 -0.04 2.97 3.08 3i5511 ARG 20 H -0.25 0.10 0.17 -0.55 8.46 7.92 3i5511 ARG 20 HA -0.13 0.21 0.48 -0.75 4.34 4.13 3i5511 ARG 20 HB2 -0.20 0.03 0.12 -0.04 1.90 1.81 3i5511 ARG 20 HB3 -0.39 -0.05 0.07 -0.04 1.80 1.39 3i5511 ARG 20 HG2 -0.15 0.04 0.01 -0.04 1.67 1.52 3i5511 ARG 20 HG3 -0.09 0.04 0.02 -0.04 1.67 1.59 3i5511 ARG 20 HD2 -0.16 -0.02 -0.06 -0.04 3.22 2.94 3i5511 ARG 20 HD3 -0.06 0.03 -0.02 -0.04 3.22 3.13 3i5511 ARG 21 H -0.50 -0.08 0.01 -0.55 8.46 7.34 3i5511 ARG 21 HA -0.34 0.26 0.60 -0.75 4.34 4.10 3i5511 ARG 21 HB2 -1.16 0.05 0.07 -0.04 1.90 0.81 3i5511 ARG 21 HB3 -0.45 -0.20 0.13 -0.04 1.80 1.24 3i5511 ARG 21 HG2 -0.15 0.06 -0.35 -0.04 1.67 1.18 3i5511 ARG 21 HG3 -0.23 0.07 -0.00 -0.04 1.67 1.47 3i5511 ARG 21 HD2 0.03 -0.20 -0.03 -0.04 3.22 2.98 3i5511 ARG 21 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.14 3i5511 CYS 22 H -0.09 -0.12 0.00 -0.55 8.50 7.75 3i5511 CYS 22 HA -0.05 0.32 0.77 -0.75 4.58 4.86 3i5511 CYS 22 HB2 0.00 0.13 0.10 -0.04 2.97 3.16 3i5511 CYS 22 HB3 0.01 -0.03 0.08 -0.04 2.97 2.98 3i5511 GLY 23 H -0.05 -0.01 -0.32 -0.55 8.43 7.50 3i5511 GLY 23 HA2 -0.02 0.29 0.26 -0.51 4.01 4.02 3i5511 GLY 23 HA3 -0.02 0.17 0.40 -0.51 4.01 4.06 3i5511 GLU 24 H 0.02 -0.04 -0.46 -0.55 8.60 7.57 3i5511 GLU 24 HA 0.02 0.21 0.54 -0.75 4.29 4.31 3i5511 GLU 24 HB2 0.05 -0.19 0.02 -0.04 2.09 1.93 3i5511 GLU 24 HB3 0.03 0.06 -0.07 -0.04 1.99 1.97 3i5511 GLU 24 HG2 0.02 0.10 -0.07 -0.04 2.34 2.35 3i5511 GLU 24 HG3 0.02 0.01 -0.03 -0.04 2.34 2.31 3i5511 LYS 25 H 0.03 0.25 0.07 -0.55 8.42 8.22 3i5511 LYS 25 HA 0.09 0.03 0.15 -0.75 4.32 3.84 3i5511 LYS 25 HB2 0.04 0.05 0.05 -0.04 1.87 1.98 3i5511 LYS 25 HB3 0.03 0.03 0.14 -0.04 1.79 1.96 3i5511 LYS 25 HG2 0.08 -0.02 -0.18 -0.04 1.46 1.30 3i5511 LYS 25 HG3 0.08 -0.11 -0.23 -0.04 1.46 1.16 3i5511 LYS 25 HD2 0.04 -0.00 0.02 -0.04 1.69 1.71 3i5511 LYS 25 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 3i5511 LYS 25 HE2 0.06 0.22 0.07 -0.04 2.99 3.30 3i5511 LYS 25 HE3 0.04 0.00 0.03 -0.04 2.99 3.02 3i5511 SER 26 H 0.14 0.44 0.00 -0.55 8.46 8.50 3i5511 SER 26 HA 0.10 0.31 0.87 -0.75 4.49 5.01 3i5511 SER 26 HB2 0.12 -0.18 0.02 -0.04 3.95 3.87 3i5511 SER 26 HB3 0.07 -0.03 0.15 -0.04 3.93 4.07 3i5511 TYR 27 H 0.29 0.56 0.21 -0.55 8.29 8.79 3i5511 TYR 27 HA 0.16 0.10 0.64 -0.75 4.56 4.71 3i5511 TYR 27 HB2 0.14 -0.19 0.10 -0.04 3.06 3.07 3i5511 TYR 27 HB3 0.11 0.15 0.03 -0.04 2.98 3.23 3i5511 TYR 27 HD2 0.14 -0.05 -0.25 -0.04 7.15 6.95 3i5511 TYR 27 HE2 -0.04 0.13 -0.31 -0.04 6.85 6.59 3i5511 HIS 28 H -0.08 0.72 0.35 -0.55 8.41 8.86 3i5511 HIS 28 HA -0.38 0.12 0.19 -0.75 4.63 3.81 3i5511 HIS 28 HB2 -0.23 0.11 0.14 -0.04 3.26 3.24 3i5511 HIS 28 HB3 -0.25 -0.09 0.27 -0.04 3.20 3.09 3i5511 HIS 28 HD2 -0.26 0.01 -0.03 -0.04 6.97 6.65 3i5511 HIS 28 HE1 -0.08 0.07 -0.03 -0.04 7.75 7.66 3i5511 THR 29 H -0.00 0.92 0.41 -0.55 8.28 9.06 3i5511 THR 29 HA -0.10 -0.01 0.26 -0.75 4.39 3.79 3i5511 THR 29 HB 0.09 0.05 0.12 -0.04 4.32 4.53 3i5511 THR 29 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 3i5511 LYS 30 H -0.11 -0.06 -0.56 -0.55 8.42 7.14 3i5511 LYS 30 HA -0.13 0.21 0.78 -0.75 4.32 4.43 3i5511 LYS 30 HB2 -0.54 -0.07 0.02 -0.04 1.87 1.24 3i5511 LYS 30 HB3 -0.20 0.03 0.05 -0.04 1.79 1.63 3i5511 LYS 30 HG2 -0.04 0.02 -0.08 -0.04 1.46 1.33 3i5511 LYS 30 HG3 0.03 0.02 0.09 -0.04 1.46 1.56 3i5511 LYS 30 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 3i5511 LYS 30 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 3i5511 LYS 30 HE2 0.00 0.03 0.05 -0.04 2.99 3.03 3i5511 LYS 30 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 3i5511 LYS 31 H -0.51 0.16 0.01 -0.55 8.42 7.52 3i5511 LYS 31 HA -0.23 0.21 0.79 -0.75 4.32 4.33 3i5511 LYS 31 HB2 -0.23 -0.07 0.08 -0.04 1.87 1.60 3i5511 LYS 31 HB3 -0.16 0.04 0.05 -0.04 1.79 1.67 3i5511 LYS 31 HG2 -0.35 0.07 -0.09 -0.04 1.46 1.05 3i5511 LYS 31 HG3 -1.21 -0.11 -0.03 -0.04 1.46 0.08 3i5511 LYS 31 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.66 3i5511 LYS 31 HD3 -0.05 0.04 -0.02 -0.04 1.68 1.61 3i5511 LYS 31 HE2 0.37 -0.04 -0.02 -0.04 2.99 3.25 3i5511 LYS 31 HE3 0.09 0.01 -0.03 -0.04 2.99 3.02 3i5511 LYS 32 H -0.35 0.50 0.03 -0.55 8.42 8.04 3i5511 LYS 32 HA -0.67 -0.08 0.15 -0.75 4.32 2.97 3i5511 LYS 32 HB2 -0.09 0.21 -0.05 -0.04 1.87 1.90 3i5511 LYS 32 HB3 0.04 -0.08 0.13 -0.04 1.79 1.85 3i5511 LYS 32 HG2 -0.09 0.05 -0.43 -0.04 1.46 0.95 3i5511 LYS 32 HG3 -0.01 -0.02 -0.10 -0.04 1.46 1.29 3i5511 LYS 32 HD2 0.18 -0.09 -0.03 -0.04 1.69 1.70 3i5511 LYS 32 HD3 -0.10 -0.07 -0.06 -0.04 1.68 1.40 3i5511 LYS 32 HE2 -0.02 0.12 0.03 -0.04 2.99 3.07 3i5511 LYS 32 HE3 0.04 -0.09 -0.01 -0.04 2.99 2.89 3i5511 VAL 33 H -0.46 0.13 -0.12 -0.55 8.24 7.25 3i5511 VAL 33 HA -0.02 0.33 0.70 -0.75 4.13 4.38 3i5511 VAL 33 HB -0.05 -0.13 -0.14 -0.04 2.12 1.76 3i5511 VAL 33 HG13 0.04 -0.02 -0.27 -0.04 0.97 0.68 3i5511 VAL 33 HG23 -0.06 0.14 -0.30 -0.04 0.95 0.69 3i5511 CYS 34 H 0.17 0.59 0.10 -0.55 8.50 8.81 3i5511 CYS 34 HA 0.25 0.23 0.89 -0.75 4.58 5.20 3i5511 CYS 34 HB2 0.49 0.08 0.05 -0.04 2.97 3.55 3i5511 CYS 34 HB3 0.27 -0.33 0.19 -0.04 2.97 3.06 3i5511 SER 35 H 0.18 0.64 0.30 -0.55 8.46 9.03 3i5511 SER 35 HA 0.13 0.15 0.45 -0.75 4.49 4.47 3i5511 SER 35 HB2 0.07 0.05 0.10 -0.04 3.95 4.13 3i5511 SER 35 HB3 0.16 0.04 0.16 -0.04 3.93 4.25 3i5511 SER 36 H 0.12 -0.12 -0.19 -0.55 8.46 7.73 3i5511 SER 36 HA 0.08 0.29 0.74 -0.75 4.49 4.84 3i5511 SER 36 HB2 0.06 0.01 0.00 -0.04 3.95 3.98 3i5511 SER 36 HB3 0.08 -0.21 0.11 -0.04 3.93 3.87 3i5511 CYS 37 H 0.11 -0.08 0.05 -0.55 8.50 8.03 3i5511 CYS 37 HA 0.04 0.38 0.76 -0.75 4.58 5.01 3i5511 CYS 37 HB2 0.04 0.13 0.15 -0.04 2.97 3.25 3i5511 CYS 37 HB3 0.05 -0.02 0.08 -0.04 2.97 3.05 3i5511 GLY 38 H 0.13 0.13 -0.38 -0.55 8.43 7.76 3i5511 GLY 38 HA2 0.12 0.31 0.36 -0.51 4.01 4.28 3i5511 GLY 38 HA3 0.09 0.08 0.36 -0.51 4.01 4.02 3i5511 PHE 39 H 0.28 -0.18 -0.28 -0.55 8.34 7.60 3i5511 PHE 39 HA 0.05 0.29 0.50 -0.75 4.62 4.70 3i5511 PHE 39 HB2 0.03 0.04 0.07 -0.04 3.15 3.25 3i5511 PHE 39 HB3 0.11 -0.19 0.09 -0.04 3.06 3.03 3i5511 PHE 39 HD2 -0.07 -0.01 0.01 -0.04 7.28 7.16 3i5511 PHE 39 HE2 -0.16 0.05 -0.02 -0.04 7.38 7.20 3i5511 PHE 39 HZ -0.05 0.07 -0.03 -0.04 7.32 7.27 3i5511 GLY 40 H -0.39 0.22 0.15 -0.55 8.43 7.86 3i5511 GLY 40 HA2 -0.49 0.01 0.36 -0.51 4.01 3.38 3i5511 GLY 40 HA3 -0.33 0.25 0.66 -0.51 4.01 4.07 3i5511 LYS 41 H -0.03 0.24 -0.24 -0.55 8.42 7.84 3i5511 LYS 41 HA -0.03 0.23 0.96 -0.75 4.32 4.73 3i5511 LYS 41 HB2 0.01 -0.02 -0.09 -0.04 1.87 1.73 3i5511 LYS 41 HB3 0.04 0.07 0.10 -0.04 1.79 1.96 3i5511 LYS 41 HG2 0.02 -0.02 -0.22 -0.04 1.46 1.20 3i5511 LYS 41 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 3i5511 LYS 41 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.65 3i5511 LYS 41 HD3 0.07 0.00 -0.04 -0.04 1.68 1.67 3i5511 LYS 41 HE2 0.05 -0.02 -0.07 -0.04 2.99 2.91 3i5511 LYS 41 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.97 3i5511 SER 42 H 0.04 0.52 0.30 -0.55 8.46 8.77 3i5511 SER 42 HA 0.02 0.18 1.01 -0.75 4.49 4.94 3i5511 SER 42 HB2 0.01 -0.12 0.09 -0.04 3.95 3.89 3i5511 SER 42 HB3 0.02 0.01 -0.07 -0.04 3.93 3.85 3i5511 ALA 43 H 0.02 0.14 0.16 -0.55 8.40 8.17 3i5511 ALA 43 HA 0.07 0.05 0.46 -0.75 4.34 4.16 3i5511 ALA 43 HB3 0.02 -0.00 0.09 -0.04 1.41 1.49 3i5511 LYS 44 H 0.01 -0.05 -0.15 -0.55 8.42 7.67 3i5511 LYS 44 HA -0.00 0.08 0.47 -0.75 4.32 4.12 3i5511 LYS 44 HB2 -0.02 -0.00 -0.06 -0.04 1.87 1.74 3i5511 LYS 44 HB3 -0.03 0.04 0.06 -0.04 1.79 1.82 3i5511 LYS 44 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.43 3i5511 LYS 44 HG3 -0.00 -0.11 0.03 -0.04 1.46 1.34 3i5511 LYS 44 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 3i5511 LYS 44 HD3 -0.03 0.03 0.00 -0.04 1.68 1.65 3i5511 LYS 44 HE2 -0.01 0.02 0.00 -0.04 2.99 2.95 3i5511 LYS 44 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 3i5511 ARG 45 H -0.03 0.08 0.11 -0.55 8.46 8.07 3i5511 ARG 45 HA 0.01 0.21 0.65 -0.75 4.34 4.45 3i5511 ARG 45 HB2 -0.04 -0.05 0.11 -0.04 1.90 1.88 3i5511 ARG 45 HB3 -0.03 0.06 -0.04 -0.04 1.80 1.76 3i5511 ARG 45 HG2 -0.00 0.02 -0.03 -0.04 1.67 1.61 3i5511 ARG 45 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 3i5511 ARG 45 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.18 3i5511 ARG 45 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 3i5511 ARG 46 H 0.01 0.43 0.09 -0.55 8.46 8.43 3i5511 ARG 46 HA -0.15 -0.00 0.33 -0.75 4.34 3.77 3i5511 ARG 46 HB2 0.05 -0.03 -0.32 -0.04 1.90 1.56 3i5511 ARG 46 HB3 0.03 -0.04 -0.06 -0.04 1.80 1.70 3i5511 ARG 46 HG2 0.07 -0.00 -0.32 -0.04 1.67 1.38 3i5511 ARG 46 HG3 0.12 -0.04 -0.12 -0.04 1.67 1.59 3i5511 ARG 46 HD2 0.16 -0.08 -0.17 -0.04 3.22 3.09 3i5511 ARG 46 HD3 0.13 0.10 -0.36 -0.04 3.22 3.06 3i5511 ASP 47 H -0.50 0.28 0.23 -0.55 8.40 7.86 3i5511 ASP 47 HA -0.24 0.08 0.68 -0.75 4.63 4.40 3i5511 ASP 47 HB2 -0.15 0.08 -0.29 -0.04 2.71 2.31 3i5511 ASP 47 HB3 -0.22 0.02 -0.02 -0.04 2.70 2.45 3i5511 TYR 48 H -0.34 0.29 0.17 -0.55 8.29 7.86 3i5511 TYR 48 HA -0.37 0.19 0.79 -0.75 4.56 4.41 3i5511 TYR 48 HB2 -1.80 0.02 -0.01 -0.04 3.06 1.23 3i5511 TYR 48 HB3 -1.90 -0.12 0.06 -0.04 2.98 0.98 3i5511 TYR 48 HD2 -0.29 -0.03 -0.06 -0.04 7.15 6.73 3i5511 TYR 48 HE2 0.06 0.02 -0.05 -0.04 6.85 6.83 3i5511 GLU 49 H -0.16 0.20 0.15 -0.55 8.60 8.24 3i5511 GLU 49 HA -0.09 0.16 0.50 -0.75 4.29 4.10 3i5511 GLU 49 HB2 0.02 -0.03 0.13 -0.04 2.09 2.17 3i5511 GLU 49 HB3 0.03 0.08 0.05 -0.04 1.99 2.11 3i5511 GLU 49 HG2 -0.05 -0.04 -0.00 -0.04 2.34 2.21 3i5511 GLU 49 HG3 -0.00 0.03 0.03 -0.04 2.34 2.35 3i5511 TRP 50 H -0.52 0.03 -0.24 -0.55 7.97 6.69 3i5511 TRP 50 HA 0.03 0.29 0.66 -0.75 4.62 4.84 3i5511 TRP 50 HB2 0.01 0.03 0.16 -0.04 3.23 3.38 3i5511 TRP 50 HB3 0.02 0.01 0.07 -0.04 3.23 3.29 3i5511 TRP 50 HD1 0.02 0.01 0.02 -0.04 7.22 7.23 3i5511 TRP 50 HE1 -0.24 0.03 0.00 -0.04 10.20 9.95 3i5511 TRP 50 HE3 0.01 0.03 -0.41 -0.04 7.59 7.18 3i5511 TRP 50 HZ2 -0.90 0.02 -0.04 -0.04 7.44 6.48 3i5511 TRP 50 HZ3 -0.01 0.02 -0.08 -0.04 7.13 7.01 3i5511 TRP 50 HH2 -0.14 0.03 -0.05 -0.04 7.19 6.99 3i5511 GLN 51 H -0.13 0.30 -0.64 -0.55 8.47 7.45 3i5511 GLN 51 HA 0.20 0.10 0.57 -0.75 4.36 4.47 3i5511 GLN 51 HB2 -0.11 0.12 0.07 -0.04 2.15 2.19 3i5511 GLN 51 HB3 -0.02 -0.02 0.16 -0.04 2.02 2.10 3i5511 GLN 51 HG2 -0.16 0.02 -0.02 -0.04 2.40 2.20 3i5511 GLN 51 HG3 -0.72 -0.13 -0.07 -0.04 2.39 1.43 3i5511 GLN 51 HE21 -0.05 0.10 0.01 -0.04 6.97 6.99 3i5511 GLN 51 HE22 -0.02 0.01 0.00 -0.04 7.69 7.63 3i5511 SER 52 H 0.10 0.28 -0.59 -0.55 8.46 7.71 3i5511 SER 52 HA 0.05 0.05 0.50 -0.75 4.49 4.33 3i5511 SER 52 HB2 0.02 -0.13 0.06 -0.04 3.95 3.86 3i5511 SER 52 HB3 0.01 0.05 -0.18 -0.04 3.93 3.78 3i5511 LYS 53 H 0.04 0.09 0.07 -0.55 8.42 8.06 3i5511 LYS 53 HA 0.05 0.05 0.43 -0.75 4.32 4.09 3i5511 LYS 53 HB2 0.03 -0.00 0.04 -0.04 1.87 1.89 3i5511 LYS 53 HB3 0.03 -0.05 -0.04 -0.04 1.79 1.69 3i5511 LYS 53 HG2 0.03 0.00 0.04 -0.04 1.46 1.49 3i5511 LYS 53 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 3i5511 LYS 53 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 3i5511 LYS 53 HD3 0.04 0.03 -0.02 -0.04 1.68 1.70 3i5511 LYS 53 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 3i5511 LYS 53 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 3i5511 ALA 54 H 0.05 0.10 0.18 -0.55 8.40 8.19 3i5511 ALA 54 HA 0.05 0.12 0.36 -0.75 4.34 4.11 3i5511 ALA 54 HB3 0.04 -0.01 0.10 -0.04 1.41 1.50 3i5511 GLY 55 H 0.02 -0.02 -0.42 -0.55 8.43 7.47 3i5511 GLY 55 HA2 0.02 0.19 0.73 -0.51 4.01 4.44 3i5511 GLY 55 HA3 0.02 -0.06 0.32 -0.51 4.01 3.78 3i5511 GLU 56 H 0.02 0.66 -0.44 -0.55 8.60 8.30 3i5511 GLU 56 HA 0.01 0.09 0.34 -0.75 4.29 3.98 3i5511 GLU 56 HB2 0.01 0.04 -0.46 -0.04 2.09 1.65 3i5511 GLU 56 HB3 0.02 -0.06 -0.04 -0.04 1.99 1.86 3i5511 GLU 56 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 3i5511 GLU 56 HG3 0.01 0.04 0.07 -0.04 2.34 2.42