============================================================================= 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. PHE 19 1.000 -9.228 -1.205 -6.514 -99.200 -91.000 PHE 34 1.000 -3.727 3.768 1.759 -99.200 -91.000 TRP 43 1.040 0.017 5.647 -2.173 -99.200 -91.000 TRP6 43 1.020 -1.700 7.066 -3.057 -99.200 -91.000 PHE 45 1.000 2.656 -2.025 2.597 -99.200 -91.000 TYR 46 0.840 -0.731 -9.254 -0.559 -99.200 -91.000 PHE 60 1.000 4.106 12.984 20.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ps2A17 GLU 1 HA 0.00 -0.02 0.09 -0.75 4.29 3.61 1ps2A17 GLU 1 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 1ps2A17 GLU 1 HB3 0.00 -0.00 0.13 -0.04 1.99 2.08 1ps2A17 GLU 1 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 1ps2A17 GLU 1 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1ps2A17 ALA 2 H 0.00 0.20 0.03 -0.55 8.40 8.09 1ps2A17 ALA 2 HA 0.00 0.15 0.79 -0.75 4.34 4.53 1ps2A17 ALA 2 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 1ps2A17 GLN 3 H 0.00 0.32 0.09 -0.55 8.47 8.34 1ps2A17 GLN 3 HA 0.01 0.18 0.80 -0.75 4.36 4.59 1ps2A17 GLN 3 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.07 1ps2A17 GLN 3 HB3 0.01 0.02 -0.06 -0.04 2.02 1.95 1ps2A17 GLN 3 HG2 0.00 -0.05 -0.85 -0.04 2.40 1.46 1ps2A17 GLN 3 HG3 0.00 -0.04 -0.18 -0.04 2.39 2.13 1ps2A17 GLN 3 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1ps2A17 GLN 3 HE22 0.00 -0.06 -0.05 -0.04 7.69 7.55 1ps2A17 THR 4 H 0.01 0.36 0.09 -0.55 8.28 8.19 1ps2A17 THR 4 HA 0.01 0.14 0.74 -0.75 4.39 4.52 1ps2A17 THR 4 HB 0.01 -0.06 0.10 -0.04 4.32 4.33 1ps2A17 THR 4 HG23 0.00 0.04 -0.14 -0.04 1.22 1.08 1ps2A17 GLU 5 H 0.01 0.17 0.15 -0.55 8.60 8.38 1ps2A17 GLU 5 HA 0.01 0.16 0.95 -0.75 4.29 4.65 1ps2A17 GLU 5 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 1ps2A17 GLU 5 HB3 0.00 0.01 -0.04 -0.04 1.99 1.92 1ps2A17 GLU 5 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1ps2A17 GLU 5 HG3 0.01 0.00 -0.25 -0.04 2.34 2.05 1ps2A17 THR 6 H 0.02 0.29 0.12 -0.55 8.28 8.17 1ps2A17 THR 6 HA 0.03 0.11 0.75 -0.75 4.39 4.52 1ps2A17 THR 6 HB 0.04 0.07 0.07 -0.04 4.32 4.46 1ps2A17 THR 6 HG23 0.03 -0.02 0.10 -0.04 1.22 1.29 1ps2A17 CYS 7 H 0.06 0.19 0.12 -0.55 8.50 8.32 1ps2A17 CYS 7 HA 0.09 0.12 0.89 -0.75 4.58 4.92 1ps2A17 CYS 7 HB2 0.08 0.01 0.08 -0.04 2.97 3.09 1ps2A17 CYS 7 HB3 -0.08 0.12 0.16 -0.04 2.97 3.13 1ps2A17 THR 8 H 0.09 0.05 -0.28 -0.55 8.28 7.59 1ps2A17 THR 8 HA 0.11 0.13 0.60 -0.75 4.39 4.47 1ps2A17 THR 8 HB 0.06 -0.03 0.07 -0.04 4.32 4.37 1ps2A17 THR 8 HG23 0.04 -0.01 0.08 -0.04 1.22 1.30 1ps2A17 VAL 9 H 0.06 0.35 0.16 -0.55 8.24 8.26 1ps2A17 VAL 9 HA 0.04 0.15 0.85 -0.75 4.13 4.41 1ps2A17 VAL 9 HB 0.03 0.03 -0.15 -0.04 2.12 1.99 1ps2A17 VAL 9 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 1ps2A17 VAL 9 HG23 0.22 -0.01 -0.40 -0.04 0.95 0.73 1ps2A17 ALA 10 H -0.01 0.13 0.06 -0.55 8.40 8.03 1ps2A17 ALA 10 HA -0.05 0.19 0.56 -0.75 4.34 4.30 1ps2A17 ALA 10 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1ps2A17 PRO 11 HA -0.11 0.13 0.26 -0.51 4.44 4.20 1ps2A17 PRO 11 HB2 -0.04 0.02 -0.05 -0.04 2.28 2.17 1ps2A17 PRO 11 HB3 -0.05 0.05 0.07 -0.04 2.02 2.04 1ps2A17 PRO 11 HG2 -0.03 -0.00 0.07 -0.04 2.03 2.02 1ps2A17 PRO 11 HG3 -0.04 0.06 0.07 -0.04 2.03 2.07 1ps2A17 PRO 11 HD2 -0.04 0.03 0.23 -0.04 3.68 3.86 1ps2A17 PRO 11 HD3 -0.08 0.23 0.18 -0.04 3.65 3.94 1ps2A17 ARG 12 H -0.03 -0.03 -0.55 -0.55 8.46 7.30 1ps2A17 ARG 12 HA -0.02 0.12 0.54 -0.75 4.34 4.23 1ps2A17 ARG 12 HB2 -0.01 -0.08 0.07 -0.04 1.90 1.83 1ps2A17 ARG 12 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 1ps2A17 ARG 12 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 1ps2A17 ARG 12 HG3 -0.02 -0.04 -0.05 -0.04 1.67 1.53 1ps2A17 ARG 12 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1ps2A17 ARG 12 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1ps2A17 GLU 13 H -0.01 0.02 -0.04 -0.55 8.60 8.02 1ps2A17 GLU 13 HA 0.01 0.10 0.50 -0.75 4.29 4.14 1ps2A17 GLU 13 HB2 0.01 -0.11 0.16 -0.04 2.09 2.10 1ps2A17 GLU 13 HB3 0.02 0.01 0.20 -0.04 1.99 2.18 1ps2A17 GLU 13 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.21 1ps2A17 GLU 13 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1ps2A17 ARG 14 H -0.01 0.23 -1.22 -0.55 8.46 6.90 1ps2A17 ARG 14 HA 0.08 0.10 0.70 -0.75 4.34 4.47 1ps2A17 ARG 14 HB2 -0.08 0.22 -0.04 -0.04 1.90 1.95 1ps2A17 ARG 14 HB3 -0.09 0.03 -0.12 -0.04 1.80 1.57 1ps2A17 ARG 14 HG2 -0.28 0.01 -0.25 -0.04 1.67 1.10 1ps2A17 ARG 14 HG3 -0.17 -0.02 -0.95 -0.04 1.67 0.49 1ps2A17 ARG 14 HD2 -0.32 -0.02 -0.11 -0.04 3.22 2.73 1ps2A17 ARG 14 HD3 -1.11 0.08 -0.11 -0.04 3.22 2.04 1ps2A17 GLN 15 H 0.25 0.14 0.16 -0.55 8.47 8.48 1ps2A17 GLN 15 HA 0.10 0.21 0.94 -0.75 4.36 4.86 1ps2A17 GLN 15 HB2 0.33 -0.10 0.02 -0.04 2.15 2.36 1ps2A17 GLN 15 HB3 0.14 0.02 0.05 -0.04 2.02 2.19 1ps2A17 GLN 15 HG2 0.06 0.14 -0.43 -0.04 2.40 2.13 1ps2A17 GLN 15 HG3 0.10 0.05 -0.16 -0.04 2.39 2.34 1ps2A17 GLN 15 HE21 0.01 0.04 -0.08 -0.04 6.97 6.89 1ps2A17 GLN 15 HE22 -0.03 -0.04 -0.03 -0.04 7.69 7.55 1ps2A17 ASN 16 H 0.12 0.12 0.15 -0.55 8.53 8.37 1ps2A17 ASN 16 HA 0.08 0.24 0.70 -0.75 4.76 5.02 1ps2A17 ASN 16 HB2 0.05 -0.00 0.12 -0.04 2.88 3.01 1ps2A17 ASN 16 HB3 0.08 -0.03 0.09 -0.04 2.79 2.89 1ps2A17 ASN 16 HD21 0.03 0.29 -0.16 -0.04 7.03 7.14 1ps2A17 ASN 16 HD22 0.05 -0.09 -0.28 -0.04 7.74 7.37 1ps2A17 CYS 17 H -0.02 0.67 0.23 -0.55 8.50 8.84 1ps2A17 CYS 17 HA -0.32 0.15 0.67 -0.75 4.58 4.33 1ps2A17 CYS 17 HB2 -0.39 -0.09 -0.43 -0.04 2.97 2.02 1ps2A17 CYS 17 HB3 -0.27 -0.04 -0.31 -0.04 2.97 2.30 1ps2A17 GLY 18 H -0.06 0.24 0.09 -0.55 8.43 8.16 1ps2A17 GLY 18 HA2 0.01 0.10 0.39 -0.51 4.01 4.00 1ps2A17 GLY 18 HA3 -0.19 0.02 0.28 -0.51 4.01 3.61 1ps2A17 PHE 19 H -0.05 0.09 0.11 -0.55 8.34 7.94 1ps2A17 PHE 19 HA -0.02 0.16 0.47 -0.75 4.62 4.47 1ps2A17 PHE 19 HB2 -0.01 -0.06 0.16 -0.04 3.15 3.20 1ps2A17 PHE 19 HB3 -0.00 0.06 0.12 -0.04 3.06 3.20 1ps2A17 PHE 19 HD2 0.02 -0.07 -0.02 -0.04 7.28 7.16 1ps2A17 PHE 19 HE2 0.02 0.05 -0.12 -0.04 7.38 7.29 1ps2A17 PHE 19 HZ 0.02 0.04 -0.06 -0.04 7.32 7.28 1ps2A17 PRO 20 HA -0.10 0.12 0.57 -0.51 4.44 4.51 1ps2A17 PRO 20 HB2 -0.22 0.06 0.01 -0.04 2.28 2.09 1ps2A17 PRO 20 HB3 -0.34 0.05 0.14 -0.04 2.02 1.82 1ps2A17 PRO 20 HG2 -0.05 0.04 0.10 -0.04 2.03 2.08 1ps2A17 PRO 20 HG3 -0.10 0.10 0.11 -0.04 2.03 2.09 1ps2A17 PRO 20 HD2 0.16 -0.00 0.25 -0.04 3.68 4.05 1ps2A17 PRO 20 HD3 0.09 0.17 0.27 -0.04 3.65 4.14 1ps2A17 GLY 21 H 0.29 0.10 -0.01 -0.55 8.43 8.26 1ps2A17 GLY 21 HA2 0.16 0.08 0.32 -0.51 4.01 4.06 1ps2A17 GLY 21 HA3 0.28 -0.02 0.27 -0.51 4.01 4.03 1ps2A17 VAL 22 H 0.02 -0.01 -1.03 -0.55 8.24 6.67 1ps2A17 VAL 22 HA 0.08 -0.02 0.32 -0.75 4.13 3.76 1ps2A17 VAL 22 HB -0.10 -0.11 -0.06 -0.04 2.12 1.81 1ps2A17 VAL 22 HG13 -1.16 -0.01 -0.09 -0.04 0.97 -0.33 1ps2A17 VAL 22 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.78 1ps2A17 THR 23 H 0.02 0.03 0.18 -0.55 8.28 7.96 1ps2A17 THR 23 HA 0.07 0.34 0.82 -0.75 4.39 4.88 1ps2A17 THR 23 HB -0.06 0.03 0.13 -0.04 4.32 4.38 1ps2A17 THR 23 HG23 0.05 0.06 0.00 -0.04 1.22 1.29 1ps2A17 PRO 24 HA -3.19 0.08 0.28 -0.51 4.44 1.11 1ps2A17 PRO 24 HB2 -0.38 0.01 0.04 -0.04 2.28 1.91 1ps2A17 PRO 24 HB3 -0.63 0.07 0.06 -0.04 2.02 1.48 1ps2A17 PRO 24 HG2 -0.21 0.03 0.10 -0.04 2.03 1.90 1ps2A17 PRO 24 HG3 -0.24 0.10 0.09 -0.04 2.03 1.94 1ps2A17 PRO 24 HD2 -0.11 0.10 0.26 -0.04 3.68 3.89 1ps2A17 PRO 24 HD3 -0.12 0.23 0.18 -0.04 3.65 3.90 1ps2A17 SER 25 H -0.26 0.11 -0.19 -0.55 8.46 7.58 1ps2A17 SER 25 HA -0.15 0.17 0.50 -0.75 4.49 4.26 1ps2A17 SER 25 HB2 -0.10 -0.03 0.02 -0.04 3.95 3.79 1ps2A17 SER 25 HB3 -0.08 0.07 -0.01 -0.04 3.93 3.87 1ps2A17 GLN 26 H -0.14 0.03 -0.27 -0.55 8.47 7.55 1ps2A17 GLN 26 HA -0.04 0.10 0.39 -0.75 4.36 4.06 1ps2A17 GLN 26 HB2 -0.04 -0.08 0.31 -0.04 2.15 2.30 1ps2A17 GLN 26 HB3 -0.02 0.04 0.02 -0.04 2.02 2.02 1ps2A17 GLN 26 HG2 0.00 0.07 0.05 -0.04 2.40 2.48 1ps2A17 GLN 26 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 1ps2A17 GLN 26 HE21 0.07 0.02 -0.00 -0.04 6.97 7.02 1ps2A17 GLN 26 HE22 0.14 0.07 -0.02 -0.04 7.69 7.85 1ps2A17 CYS 27 H -0.06 0.58 -0.09 -0.55 8.50 8.37 1ps2A17 CYS 27 HA -0.05 0.09 0.50 -0.75 4.58 4.36 1ps2A17 CYS 27 HB2 0.14 0.00 -0.09 -0.04 2.97 2.98 1ps2A17 CYS 27 HB3 0.29 0.07 -0.20 -0.04 2.97 3.10 1ps2A17 ALA 28 H -0.07 0.24 -0.37 -0.55 8.40 7.66 1ps2A17 ALA 28 HA 0.01 0.35 0.66 -0.75 4.34 4.61 1ps2A17 ALA 28 HB3 -0.02 -0.04 0.20 -0.04 1.41 1.51 1ps2A17 ASN 29 H -0.04 0.18 -0.68 -0.55 8.53 7.44 1ps2A17 ASN 29 HA -0.03 0.15 0.82 -0.75 4.76 4.94 1ps2A17 ASN 29 HB2 -0.04 -0.01 0.06 -0.04 2.88 2.85 1ps2A17 ASN 29 HB3 -0.03 0.04 0.10 -0.04 2.79 2.86 1ps2A17 ASN 29 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.92 1ps2A17 ASN 29 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.66 1ps2A17 LYS 30 H -0.04 0.12 -0.27 -0.55 8.42 7.68 1ps2A17 LYS 30 HA -0.02 0.13 0.71 -0.75 4.32 4.39 1ps2A17 LYS 30 HB2 -0.04 0.07 0.19 -0.04 1.87 2.04 1ps2A17 LYS 30 HB3 -0.05 -0.00 -0.01 -0.04 1.79 1.69 1ps2A17 LYS 30 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 1ps2A17 LYS 30 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 1ps2A17 LYS 30 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1ps2A17 LYS 30 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.62 1ps2A17 LYS 30 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 1ps2A17 LYS 30 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.94 1ps2A17 GLY 31 H -0.05 -0.01 0.08 -0.55 8.43 7.90 1ps2A17 GLY 31 HA2 -0.04 0.03 0.15 -0.51 4.01 3.65 1ps2A17 GLY 31 HA3 -0.04 0.12 0.61 -0.51 4.01 4.20 1ps2A17 CYS 32 H -0.09 0.04 0.24 -0.55 8.50 8.15 1ps2A17 CYS 32 HA -0.25 0.20 0.95 -0.75 4.58 4.73 1ps2A17 CYS 32 HB2 -0.14 0.01 -0.03 -0.04 2.97 2.77 1ps2A17 CYS 32 HB3 -0.29 0.10 -0.13 -0.04 2.97 2.62 1ps2A17 CYS 33 H -0.44 0.41 0.20 -0.55 8.50 8.13 1ps2A17 CYS 33 HA -0.15 0.00 0.58 -0.75 4.58 4.26 1ps2A17 CYS 33 HB2 -1.53 0.15 0.08 -0.04 2.97 1.62 1ps2A17 CYS 33 HB3 -0.35 -0.01 0.05 -0.04 2.97 2.62 1ps2A17 PHE 34 H 0.12 0.11 0.24 -0.55 8.34 8.25 1ps2A17 PHE 34 HA 0.12 0.21 0.63 -0.75 4.62 4.84 1ps2A17 PHE 34 HB2 -0.00 -0.01 -0.04 -0.04 3.15 3.06 1ps2A17 PHE 34 HB3 0.01 -0.03 0.08 -0.04 3.06 3.09 1ps2A17 PHE 34 HD2 0.02 -0.03 -0.28 -0.04 7.28 6.95 1ps2A17 PHE 34 HE2 0.01 0.05 -0.20 -0.04 7.38 7.20 1ps2A17 PHE 34 HZ 0.05 0.06 -0.05 -0.04 7.32 7.34 1ps2A17 ASP 35 H -0.97 0.21 0.09 -0.55 8.40 7.18 1ps2A17 ASP 35 HA 0.07 -0.01 0.55 -0.75 4.63 4.49 1ps2A17 ASP 35 HB2 0.28 0.18 -0.23 -0.04 2.71 2.90 1ps2A17 ASP 35 HB3 0.01 0.11 0.09 -0.04 2.70 2.87 1ps2A17 ASP 36 H -0.09 0.18 0.03 -0.55 8.40 7.98 1ps2A17 ASP 36 HA -1.15 0.29 0.96 -0.75 4.63 3.98 1ps2A17 ASP 36 HB2 -1.01 0.04 0.19 -0.04 2.71 1.89 1ps2A17 ASP 36 HB3 -0.68 -0.01 0.00 -0.04 2.70 1.97 1ps2A17 THR 37 H -0.13 0.18 -0.19 -0.55 8.28 7.58 1ps2A17 THR 37 HA -0.09 0.18 0.79 -0.75 4.39 4.53 1ps2A17 THR 37 HB -0.03 0.02 0.03 -0.04 4.32 4.30 1ps2A17 THR 37 HG23 -0.03 -0.00 -0.04 -0.04 1.22 1.10 1ps2A17 VAL 38 H -0.00 0.10 -0.03 -0.55 8.24 7.76 1ps2A17 VAL 38 HA 0.04 0.20 0.89 -0.75 4.13 4.51 1ps2A17 VAL 38 HB 0.05 0.02 -0.04 -0.04 2.12 2.11 1ps2A17 VAL 38 HG13 0.03 0.02 0.09 -0.04 0.97 1.06 1ps2A17 VAL 38 HG23 -0.01 0.03 -0.20 -0.04 0.95 0.73 1ps2A17 ARG 39 H 0.09 0.15 0.16 -0.55 8.46 8.30 1ps2A17 ARG 39 HA 0.34 0.27 0.89 -0.75 4.34 5.09 1ps2A17 ARG 39 HB2 0.09 -0.01 0.06 -0.04 1.90 2.00 1ps2A17 ARG 39 HB3 0.11 -0.02 0.09 -0.04 1.80 1.94 1ps2A17 ARG 39 HG2 0.30 0.07 -0.08 -0.04 1.67 1.92 1ps2A17 ARG 39 HG3 0.13 -0.01 -0.23 -0.04 1.67 1.51 1ps2A17 ARG 39 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.22 1ps2A17 ARG 39 HD3 0.12 -0.01 -0.00 -0.04 3.22 3.28 1ps2A17 GLY 40 H 0.03 0.16 0.10 -0.55 8.43 8.17 1ps2A17 GLY 40 HA2 -0.04 -0.01 0.39 -0.51 4.01 3.84 1ps2A17 GLY 40 HA3 -0.01 0.09 0.53 -0.51 4.01 4.11 1ps2A17 VAL 41 H 0.01 0.29 -1.05 -0.55 8.24 6.95 1ps2A17 VAL 41 HA -0.06 0.13 0.48 -0.75 4.13 3.92 1ps2A17 VAL 41 HB -0.06 0.13 0.02 -0.04 2.12 2.17 1ps2A17 VAL 41 HG13 -0.02 -0.02 -0.04 -0.04 0.97 0.85 1ps2A17 VAL 41 HG23 0.07 -0.00 -0.34 -0.04 0.95 0.63 1ps2A17 PRO 42 HA -0.31 0.02 0.54 -0.51 4.44 4.18 1ps2A17 PRO 42 HB2 -0.02 0.14 -0.11 -0.04 2.28 2.25 1ps2A17 PRO 42 HB3 -0.09 -0.01 0.04 -0.04 2.02 1.92 1ps2A17 PRO 42 HG2 -0.02 0.08 -0.15 -0.04 2.03 1.90 1ps2A17 PRO 42 HG3 -0.04 0.02 -0.01 -0.04 2.03 1.95 1ps2A17 PRO 42 HD2 -0.08 0.11 0.10 -0.04 3.68 3.77 1ps2A17 PRO 42 HD3 -0.07 0.11 0.18 -0.04 3.65 3.83 1ps2A17 TRP 43 H -0.41 0.09 0.17 -0.55 7.97 7.27 1ps2A17 TRP 43 HA -0.30 0.31 0.62 -0.75 4.62 4.50 1ps2A17 TRP 43 HB2 -0.48 -0.05 0.10 -0.04 3.23 2.77 1ps2A17 TRP 43 HB3 -1.25 -0.18 -0.06 -0.04 3.23 1.70 1ps2A17 TRP 43 HD1 -0.17 0.03 -0.11 -0.04 7.22 6.93 1ps2A17 TRP 43 HE1 -0.05 0.30 0.16 -0.04 10.20 10.57 1ps2A17 TRP 43 HE3 0.21 0.04 0.04 -0.04 7.59 7.84 1ps2A17 TRP 43 HZ2 0.02 -0.05 0.03 -0.04 7.44 7.39 1ps2A17 TRP 43 HZ3 0.12 0.04 0.03 -0.04 7.13 7.29 1ps2A17 TRP 43 HH2 0.05 -0.04 0.02 -0.04 7.19 7.18 1ps2A17 CYS 44 H -0.02 0.02 -0.05 -0.55 8.50 7.90 1ps2A17 CYS 44 HA 0.04 0.21 0.63 -0.75 4.58 4.71 1ps2A17 CYS 44 HB2 0.06 -0.02 -0.02 -0.04 2.97 2.95 1ps2A17 CYS 44 HB3 -0.05 -0.06 0.09 -0.04 2.97 2.91 1ps2A17 PHE 45 H -0.04 0.70 0.25 -0.55 8.34 8.70 1ps2A17 PHE 45 HA -0.06 0.12 0.93 -0.75 4.62 4.85 1ps2A17 PHE 45 HB2 0.04 -0.20 0.24 -0.04 3.15 3.20 1ps2A17 PHE 45 HB3 -0.01 0.02 -0.21 -0.04 3.06 2.81 1ps2A17 PHE 45 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.23 1ps2A17 PHE 45 HE2 -0.01 -0.08 -0.15 -0.04 7.38 7.11 1ps2A17 PHE 45 HZ 0.01 0.03 0.06 -0.04 7.32 7.37 1ps2A17 TYR 46 H 0.32 0.12 0.11 -0.55 8.29 8.29 1ps2A17 TYR 46 HA -0.13 0.06 0.59 -0.75 4.56 4.32 1ps2A17 TYR 46 HB2 0.04 -0.05 0.10 -0.04 3.06 3.11 1ps2A17 TYR 46 HB3 -0.01 0.11 0.15 -0.04 2.98 3.19 1ps2A17 TYR 46 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.03 1ps2A17 TYR 46 HE2 0.01 0.14 -0.01 -0.04 6.85 6.94 1ps2A17 PRO 47 HA -0.07 0.11 0.58 -0.51 4.44 4.55 1ps2A17 PRO 47 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 1ps2A17 PRO 47 HB3 -0.06 0.00 0.02 -0.04 2.02 1.94 1ps2A17 PRO 47 HG2 0.04 0.02 0.04 -0.04 2.03 2.08 1ps2A17 PRO 47 HG3 -0.03 0.09 0.07 -0.04 2.03 2.12 1ps2A17 PRO 47 HD2 0.17 0.09 0.20 -0.04 3.68 4.10 1ps2A17 PRO 47 HD3 0.10 0.12 0.30 -0.04 3.65 4.14 1ps2A17 ASN 48 H 0.05 0.52 0.22 -0.55 8.53 8.77 1ps2A17 ASN 48 HA 0.05 0.09 0.73 -0.75 4.76 4.88 1ps2A17 ASN 48 HB2 0.11 -0.01 -0.11 -0.04 2.88 2.82 1ps2A17 ASN 48 HB3 0.06 -0.04 -0.04 -0.04 2.79 2.72 1ps2A17 ASN 48 HD21 0.05 -0.06 -0.04 -0.04 7.03 6.93 1ps2A17 ASN 48 HD22 0.05 0.02 -0.01 -0.04 7.74 7.76 1ps2A17 THR 49 H 0.03 0.15 0.07 -0.55 8.28 7.98 1ps2A17 THR 49 HA 0.02 0.09 0.74 -0.75 4.39 4.49 1ps2A17 THR 49 HB 0.01 0.07 0.18 -0.04 4.32 4.53 1ps2A17 THR 49 HG23 0.01 -0.02 0.04 -0.04 1.22 1.21 1ps2A17 ILE 50 H 0.03 0.33 0.27 -0.55 8.25 8.33 1ps2A17 ILE 50 HA 0.02 0.10 0.76 -0.75 4.18 4.30 1ps2A17 ILE 50 HB 0.02 0.06 0.08 -0.04 1.89 2.01 1ps2A17 ILE 50 HG12 0.03 -0.04 -0.09 -0.04 1.49 1.34 1ps2A17 ILE 50 HG13 0.03 0.02 -0.28 -0.04 1.21 0.94 1ps2A17 ILE 50 HG23 0.02 -0.01 0.09 -0.04 0.93 0.99 1ps2A17 ILE 50 HD13 0.04 -0.00 0.01 -0.04 0.88 0.89 1ps2A17 ASP 51 H 0.01 0.03 0.15 -0.55 8.40 8.04 1ps2A17 ASP 51 HA 0.01 0.20 0.47 -0.75 4.63 4.55 1ps2A17 ASP 51 HB2 0.01 -0.07 0.12 -0.04 2.71 2.73 1ps2A17 ASP 51 HB3 0.01 0.05 0.14 -0.04 2.70 2.85 1ps2A17 VAL 52 H 0.01 0.16 -0.00 -0.55 8.24 7.85 1ps2A17 VAL 52 HA 0.01 0.14 0.72 -0.75 4.13 4.24 1ps2A17 VAL 52 HB 0.00 0.05 0.05 -0.04 2.12 2.18 1ps2A17 VAL 52 HG13 0.01 0.01 -0.29 -0.04 0.97 0.65 1ps2A17 VAL 52 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 1ps2A17 PRO 53 HA 0.00 0.05 0.32 -0.51 4.44 4.31 1ps2A17 PRO 53 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.22 1ps2A17 PRO 53 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1ps2A17 PRO 53 HG2 0.00 0.03 0.02 -0.04 2.03 2.05 1ps2A17 PRO 53 HG3 0.00 0.03 0.03 -0.04 2.03 2.06 1ps2A17 PRO 53 HD2 0.01 0.15 0.13 -0.04 3.68 3.93 1ps2A17 PRO 53 HD3 0.01 0.09 -0.02 -0.04 3.65 3.68 1ps2A17 PRO 54 HA -0.00 0.18 0.48 -0.51 4.44 4.59 1ps2A17 PRO 54 HB2 -0.00 -0.00 0.23 -0.04 2.28 2.47 1ps2A17 PRO 54 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 1ps2A17 PRO 54 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 1ps2A17 PRO 54 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1ps2A17 PRO 54 HD2 0.00 0.10 0.04 -0.04 3.68 3.78 1ps2A17 PRO 54 HD3 0.00 0.07 0.20 -0.04 3.65 3.89 1ps2A17 GLU 55 H -0.00 0.35 -0.75 -0.55 8.60 7.66 1ps2A17 GLU 55 HA -0.00 0.16 0.91 -0.75 4.29 4.60 1ps2A17 GLU 55 HB2 -0.00 0.01 0.02 -0.04 2.09 2.08 1ps2A17 GLU 55 HB3 -0.00 0.01 -0.07 -0.04 1.99 1.89 1ps2A17 GLU 55 HG2 -0.00 0.04 -0.12 -0.04 2.34 2.22 1ps2A17 GLU 55 HG3 -0.00 -0.11 -0.37 -0.04 2.34 1.82 1ps2A17 GLU 56 H -0.01 0.23 0.10 -0.55 8.60 8.38 1ps2A17 GLU 56 HA -0.01 0.20 0.91 -0.75 4.29 4.64 1ps2A17 GLU 56 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 1ps2A17 GLU 56 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.88 1ps2A17 GLU 56 HG2 -0.01 0.10 -0.19 -0.04 2.34 2.21 1ps2A17 GLU 56 HG3 -0.01 -0.07 -0.55 -0.04 2.34 1.67 1ps2A17 GLU 57 H -0.02 0.24 0.02 -0.55 8.60 8.30 1ps2A17 GLU 57 HA -0.02 0.11 0.71 -0.75 4.29 4.34 1ps2A17 GLU 57 HB2 -0.02 -0.01 0.02 -0.04 2.09 2.05 1ps2A17 GLU 57 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 1ps2A17 GLU 57 HG2 -0.01 0.20 -0.09 -0.04 2.34 2.40 1ps2A17 GLU 57 HG3 -0.01 -0.10 -0.66 -0.04 2.34 1.52 1ps2A17 SER 58 H -0.05 0.16 0.05 -0.55 8.46 8.08 1ps2A17 SER 58 HA -0.08 0.10 0.64 -0.75 4.49 4.40 1ps2A17 SER 58 HB2 -0.12 0.03 0.04 -0.04 3.95 3.86 1ps2A17 SER 58 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.90 1ps2A17 GLU 59 H -0.10 0.28 0.27 -0.55 8.60 8.50 1ps2A17 GLU 59 HA -0.20 0.15 0.77 -0.75 4.29 4.25 1ps2A17 GLU 59 HB2 -0.04 -0.00 -0.30 -0.04 2.09 1.70 1ps2A17 GLU 59 HB3 -0.02 0.06 -0.07 -0.04 1.99 1.91 1ps2A17 GLU 59 HG2 0.04 0.00 0.07 -0.04 2.34 2.42 1ps2A17 GLU 59 HG3 -0.02 0.02 0.10 -0.04 2.34 2.40 1ps2A17 PHE 60 H 0.02 0.12 0.05 -0.55 8.34 7.98 1ps2A17 PHE 60 HA -0.00 0.17 0.41 -0.75 4.62 4.44 1ps2A17 PHE 60 HB2 -0.00 -0.00 0.11 -0.04 3.15 3.21 1ps2A17 PHE 60 HB3 -0.00 0.03 0.07 -0.04 3.06 3.12 1ps2A17 PHE 60 HD2 -0.00 0.01 0.01 -0.04 7.28 7.26 1ps2A17 PHE 60 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.32 1ps2A17 PHE 60 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25