============================================================================= 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 -8.505 0.327 -6.619 -99.200 -91.000 PHE 34 1.000 -3.308 3.963 2.144 -99.200 -91.000 TRP 43 1.040 0.455 5.530 -1.603 -99.200 -91.000 TRP6 43 1.020 -1.176 6.928 -2.667 -99.200 -91.000 PHE 45 1.000 2.576 -2.484 2.582 -99.200 -91.000 TYR 46 0.840 -1.722 -9.278 -0.271 -99.200 -91.000 PHE 60 1.000 -4.380 -11.060 28.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ps2A11 GLU 1 HA 0.00 -0.03 0.08 -0.75 4.29 3.59 1ps2A11 GLU 1 HB2 -0.00 -0.01 0.01 -0.04 2.09 2.05 1ps2A11 GLU 1 HB3 -0.00 -0.01 0.13 -0.04 1.99 2.07 1ps2A11 GLU 1 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 1ps2A11 GLU 1 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 1ps2A11 ALA 2 H 0.00 0.25 0.03 -0.55 8.40 8.14 1ps2A11 ALA 2 HA -0.00 0.14 0.97 -0.75 4.34 4.69 1ps2A11 ALA 2 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1ps2A11 GLN 3 H 0.00 0.14 0.06 -0.55 8.47 8.12 1ps2A11 GLN 3 HA 0.01 0.11 0.57 -0.75 4.36 4.30 1ps2A11 GLN 3 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.08 1ps2A11 GLN 3 HB3 0.01 0.02 -0.10 -0.04 2.02 1.91 1ps2A11 GLN 3 HG2 0.00 -0.00 -0.20 -0.04 2.40 2.16 1ps2A11 GLN 3 HG3 0.00 -0.02 -0.18 -0.04 2.39 2.15 1ps2A11 GLN 3 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 1ps2A11 GLN 3 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 1ps2A11 THR 4 H 0.01 0.20 0.10 -0.55 8.28 8.04 1ps2A11 THR 4 HA 0.01 0.15 0.85 -0.75 4.39 4.65 1ps2A11 THR 4 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1ps2A11 THR 4 HG23 0.01 0.07 -0.10 -0.04 1.22 1.15 1ps2A11 GLU 5 H 0.01 0.13 0.14 -0.55 8.60 8.33 1ps2A11 GLU 5 HA 0.01 0.09 0.64 -0.75 4.29 4.27 1ps2A11 GLU 5 HB2 0.01 -0.00 0.17 -0.04 2.09 2.23 1ps2A11 GLU 5 HB3 0.01 -0.00 0.00 -0.04 1.99 1.96 1ps2A11 GLU 5 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 1ps2A11 GLU 5 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 1ps2A11 THR 6 H 0.02 0.20 0.10 -0.55 8.28 8.05 1ps2A11 THR 6 HA 0.04 0.09 0.74 -0.75 4.39 4.50 1ps2A11 THR 6 HB 0.04 0.24 0.25 -0.04 4.32 4.81 1ps2A11 THR 6 HG23 0.04 -0.03 -0.01 -0.04 1.22 1.17 1ps2A11 CYS 7 H 0.07 0.20 0.01 -0.55 8.50 8.23 1ps2A11 CYS 7 HA 0.14 0.18 0.96 -0.75 4.58 5.10 1ps2A11 CYS 7 HB2 0.06 -0.01 0.08 -0.04 2.97 3.06 1ps2A11 CYS 7 HB3 0.15 0.08 0.19 -0.04 2.97 3.35 1ps2A11 THR 8 H 0.11 0.18 -0.35 -0.55 8.28 7.66 1ps2A11 THR 8 HA 0.08 0.24 0.88 -0.75 4.39 4.84 1ps2A11 THR 8 HB 0.06 0.01 -0.08 -0.04 4.32 4.26 1ps2A11 THR 8 HG23 0.04 -0.00 0.05 -0.04 1.22 1.27 1ps2A11 VAL 9 H 0.04 0.21 -0.15 -0.55 8.24 7.79 1ps2A11 VAL 9 HA 0.03 0.15 0.76 -0.75 4.13 4.32 1ps2A11 VAL 9 HB 0.01 0.06 -0.18 -0.04 2.12 1.98 1ps2A11 VAL 9 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 1ps2A11 VAL 9 HG23 0.14 -0.02 -0.16 -0.04 0.95 0.87 1ps2A11 ALA 10 H -0.01 0.11 0.08 -0.55 8.40 8.03 1ps2A11 ALA 10 HA -0.03 0.18 0.45 -0.75 4.34 4.18 1ps2A11 ALA 10 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 1ps2A11 PRO 11 HA -0.11 0.13 0.25 -0.51 4.44 4.19 1ps2A11 PRO 11 HB2 -0.04 0.01 -0.06 -0.04 2.28 2.15 1ps2A11 PRO 11 HB3 -0.05 0.05 0.08 -0.04 2.02 2.05 1ps2A11 PRO 11 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.02 1ps2A11 PRO 11 HG3 -0.03 0.06 0.07 -0.04 2.03 2.08 1ps2A11 PRO 11 HD2 -0.03 0.02 0.22 -0.04 3.68 3.85 1ps2A11 PRO 11 HD3 -0.06 0.24 0.17 -0.04 3.65 3.96 1ps2A11 ARG 12 H -0.03 -0.06 -0.69 -0.55 8.46 7.12 1ps2A11 ARG 12 HA -0.03 0.16 0.64 -0.75 4.34 4.35 1ps2A11 ARG 12 HB2 -0.01 0.02 -0.00 -0.04 1.90 1.87 1ps2A11 ARG 12 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 1ps2A11 ARG 12 HG2 -0.02 -0.13 -0.03 -0.04 1.67 1.46 1ps2A11 ARG 12 HG3 -0.01 0.06 -0.05 -0.04 1.67 1.63 1ps2A11 ARG 12 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.17 1ps2A11 ARG 12 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1ps2A11 GLU 13 H -0.02 0.04 -0.05 -0.55 8.60 8.03 1ps2A11 GLU 13 HA 0.01 0.09 0.45 -0.75 4.29 4.09 1ps2A11 GLU 13 HB2 -0.00 -0.10 0.18 -0.04 2.09 2.12 1ps2A11 GLU 13 HB3 0.02 0.00 0.21 -0.04 1.99 2.19 1ps2A11 GLU 13 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1ps2A11 GLU 13 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 1ps2A11 ARG 14 H -0.02 0.44 -1.10 -0.55 8.46 7.23 1ps2A11 ARG 14 HA 0.05 0.11 0.79 -0.75 4.34 4.54 1ps2A11 ARG 14 HB2 -0.10 0.15 -0.04 -0.04 1.90 1.87 1ps2A11 ARG 14 HB3 -0.17 0.01 -0.18 -0.04 1.80 1.42 1ps2A11 ARG 14 HG2 -0.24 -0.03 -0.42 -0.04 1.67 0.94 1ps2A11 ARG 14 HG3 -0.15 0.04 -0.66 -0.04 1.67 0.85 1ps2A11 ARG 14 HD2 -0.33 0.03 -0.09 -0.04 3.22 2.78 1ps2A11 ARG 14 HD3 -1.04 0.04 -0.15 -0.04 3.22 2.03 1ps2A11 GLN 15 H 0.21 0.18 0.05 -0.55 8.47 8.36 1ps2A11 GLN 15 HA 0.10 0.12 0.71 -0.75 4.36 4.53 1ps2A11 GLN 15 HB2 0.20 0.07 -0.03 -0.04 2.15 2.35 1ps2A11 GLN 15 HB3 0.09 0.01 0.01 -0.04 2.02 2.10 1ps2A11 GLN 15 HG2 0.37 -0.19 0.20 -0.04 2.40 2.74 1ps2A11 GLN 15 HG3 0.21 0.03 0.02 -0.04 2.39 2.60 1ps2A11 GLN 15 HE21 0.07 0.04 -0.05 -0.04 6.97 6.99 1ps2A11 GLN 15 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 1ps2A11 ASN 16 H 0.09 0.13 0.16 -0.55 8.53 8.36 1ps2A11 ASN 16 HA 0.07 0.12 0.46 -0.75 4.76 4.65 1ps2A11 ASN 16 HB2 0.02 0.03 0.12 -0.04 2.88 3.01 1ps2A11 ASN 16 HB3 0.05 -0.04 0.09 -0.04 2.79 2.86 1ps2A11 ASN 16 HD21 -0.04 -0.02 0.01 -0.04 7.03 6.95 1ps2A11 ASN 16 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.66 1ps2A11 CYS 17 H -0.01 0.66 0.46 -0.55 8.50 9.06 1ps2A11 CYS 17 HA -0.23 0.13 0.70 -0.75 4.58 4.43 1ps2A11 CYS 17 HB2 -0.42 -0.13 -0.31 -0.04 2.97 2.07 1ps2A11 CYS 17 HB3 -0.27 -0.02 -0.31 -0.04 2.97 2.33 1ps2A11 GLY 18 H -0.06 0.35 0.18 -0.55 8.43 8.35 1ps2A11 GLY 18 HA2 -0.01 0.08 0.44 -0.51 4.01 4.01 1ps2A11 GLY 18 HA3 -0.20 0.01 0.28 -0.51 4.01 3.59 1ps2A11 PHE 19 H 0.00 0.08 0.12 -0.55 8.34 7.99 1ps2A11 PHE 19 HA -0.05 0.15 0.43 -0.75 4.62 4.39 1ps2A11 PHE 19 HB2 -0.03 -0.06 0.16 -0.04 3.15 3.18 1ps2A11 PHE 19 HB3 -0.02 0.06 0.13 -0.04 3.06 3.19 1ps2A11 PHE 19 HD2 0.01 -0.06 -0.03 -0.04 7.28 7.16 1ps2A11 PHE 19 HE2 0.02 0.07 -0.14 -0.04 7.38 7.28 1ps2A11 PHE 19 HZ 0.02 0.03 -0.04 -0.04 7.32 7.28 1ps2A11 PRO 20 HA -0.21 0.06 0.60 -0.51 4.44 4.37 1ps2A11 PRO 20 HB2 -0.62 0.06 0.02 -0.04 2.28 1.70 1ps2A11 PRO 20 HB3 -0.82 0.06 0.16 -0.04 2.02 1.39 1ps2A11 PRO 20 HG2 -0.16 0.04 0.10 -0.04 2.03 1.97 1ps2A11 PRO 20 HG3 -0.24 0.13 0.10 -0.04 2.03 1.98 1ps2A11 PRO 20 HD2 0.11 0.00 0.26 -0.04 3.68 4.01 1ps2A11 PRO 20 HD3 0.02 0.17 0.27 -0.04 3.65 4.08 1ps2A11 GLY 21 H 0.26 0.11 0.01 -0.55 8.43 8.25 1ps2A11 GLY 21 HA2 0.22 0.09 0.36 -0.51 4.01 4.17 1ps2A11 GLY 21 HA3 0.29 -0.02 0.29 -0.51 4.01 4.05 1ps2A11 VAL 22 H 0.03 -0.02 -1.11 -0.55 8.24 6.59 1ps2A11 VAL 22 HA 0.05 -0.01 0.30 -0.75 4.13 3.71 1ps2A11 VAL 22 HB -0.17 -0.16 0.03 -0.04 2.12 1.78 1ps2A11 VAL 22 HG13 -1.32 -0.01 -0.09 -0.04 0.97 -0.48 1ps2A11 VAL 22 HG23 0.08 -0.02 -0.13 -0.04 0.95 0.84 1ps2A11 THR 23 H -0.04 0.02 0.22 -0.55 8.28 7.93 1ps2A11 THR 23 HA -0.09 0.37 0.91 -0.75 4.39 4.82 1ps2A11 THR 23 HB -0.08 0.02 0.12 -0.04 4.32 4.35 1ps2A11 THR 23 HG23 0.04 0.06 -0.09 -0.04 1.22 1.19 1ps2A11 PRO 24 HA -0.64 0.09 0.29 -0.51 4.44 3.66 1ps2A11 PRO 24 HB2 -0.17 0.05 -0.05 -0.04 2.28 2.07 1ps2A11 PRO 24 HB3 -0.28 0.08 0.08 -0.04 2.02 1.87 1ps2A11 PRO 24 HG2 -0.16 0.03 0.08 -0.04 2.03 1.94 1ps2A11 PRO 24 HG3 -0.25 0.10 0.08 -0.04 2.03 1.92 1ps2A11 PRO 24 HD2 -0.19 0.12 0.25 -0.04 3.68 3.82 1ps2A11 PRO 24 HD3 -0.57 0.20 0.14 -0.04 3.65 3.38 1ps2A11 SER 25 H -0.13 0.02 -0.57 -0.55 8.46 7.23 1ps2A11 SER 25 HA -0.07 0.18 0.50 -0.75 4.49 4.35 1ps2A11 SER 25 HB2 -0.04 0.06 -0.03 -0.04 3.95 3.90 1ps2A11 SER 25 HB3 -0.05 0.03 0.02 -0.04 3.93 3.88 1ps2A11 GLN 26 H -0.07 0.07 0.05 -0.55 8.47 7.97 1ps2A11 GLN 26 HA -0.03 0.10 0.45 -0.75 4.36 4.12 1ps2A11 GLN 26 HB2 -0.06 -0.30 0.31 -0.04 2.15 2.06 1ps2A11 GLN 26 HB3 -0.09 0.06 0.02 -0.04 2.02 1.97 1ps2A11 GLN 26 HG2 0.03 0.06 0.05 -0.04 2.40 2.50 1ps2A11 GLN 26 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 1ps2A11 GLN 26 HE21 0.11 0.16 0.02 -0.04 6.97 7.22 1ps2A11 GLN 26 HE22 0.02 -0.09 0.12 -0.04 7.69 7.71 1ps2A11 CYS 27 H -0.10 0.49 -0.09 -0.55 8.50 8.25 1ps2A11 CYS 27 HA -0.05 0.03 0.35 -0.75 4.58 4.15 1ps2A11 CYS 27 HB2 0.14 -0.06 -0.11 -0.04 2.97 2.90 1ps2A11 CYS 27 HB3 0.02 0.05 -0.14 -0.04 2.97 2.86 1ps2A11 ALA 28 H -0.08 0.20 -0.60 -0.55 8.40 7.38 1ps2A11 ALA 28 HA -0.03 0.09 0.51 -0.75 4.34 4.16 1ps2A11 ALA 28 HB3 -0.05 -0.02 0.14 -0.04 1.41 1.44 1ps2A11 ASN 29 H -0.04 0.22 -0.64 -0.55 8.53 7.52 1ps2A11 ASN 29 HA -0.02 0.05 0.55 -0.75 4.76 4.58 1ps2A11 ASN 29 HB2 -0.03 0.10 0.18 -0.04 2.88 3.10 1ps2A11 ASN 29 HB3 -0.02 0.01 0.19 -0.04 2.79 2.92 1ps2A11 ASN 29 HD21 -0.01 0.03 0.03 -0.04 7.03 7.03 1ps2A11 ASN 29 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 1ps2A11 LYS 30 H -0.04 0.23 -0.02 -0.55 8.42 8.04 1ps2A11 LYS 30 HA -0.01 0.09 0.56 -0.75 4.32 4.20 1ps2A11 LYS 30 HB2 -0.04 -0.00 0.12 -0.04 1.87 1.91 1ps2A11 LYS 30 HB3 -0.06 -0.02 -0.00 -0.04 1.79 1.66 1ps2A11 LYS 30 HG2 -0.00 0.03 0.06 -0.04 1.46 1.50 1ps2A11 LYS 30 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1ps2A11 LYS 30 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1ps2A11 LYS 30 HD3 -0.03 0.01 -0.10 -0.04 1.68 1.52 1ps2A11 LYS 30 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1ps2A11 LYS 30 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.95 1ps2A11 GLY 31 H -0.05 0.12 0.02 -0.55 8.43 7.96 1ps2A11 GLY 31 HA2 -0.04 0.05 0.14 -0.51 4.01 3.66 1ps2A11 GLY 31 HA3 -0.03 0.17 0.83 -0.51 4.01 4.47 1ps2A11 CYS 32 H -0.10 0.07 0.19 -0.55 8.50 8.12 1ps2A11 CYS 32 HA -0.23 0.10 0.73 -0.75 4.58 4.43 1ps2A11 CYS 32 HB2 -0.15 -0.10 -0.02 -0.04 2.97 2.67 1ps2A11 CYS 32 HB3 -0.34 0.19 -0.21 -0.04 2.97 2.57 1ps2A11 CYS 33 H -0.39 0.19 0.17 -0.55 8.50 7.92 1ps2A11 CYS 33 HA -0.10 -0.03 0.41 -0.75 4.58 4.10 1ps2A11 CYS 33 HB2 -0.93 0.11 -0.01 -0.04 2.97 2.09 1ps2A11 CYS 33 HB3 -0.34 0.06 -0.06 -0.04 2.97 2.59 1ps2A11 PHE 34 H 0.16 0.08 0.19 -0.55 8.34 8.21 1ps2A11 PHE 34 HA 0.17 0.28 0.74 -0.75 4.62 5.06 1ps2A11 PHE 34 HB2 0.02 0.01 -0.06 -0.04 3.15 3.08 1ps2A11 PHE 34 HB3 0.03 -0.03 0.04 -0.04 3.06 3.06 1ps2A11 PHE 34 HD2 0.05 -0.00 -0.25 -0.04 7.28 7.03 1ps2A11 PHE 34 HE2 0.07 0.03 -0.14 -0.04 7.38 7.30 1ps2A11 PHE 34 HZ 0.10 0.08 -0.08 -0.04 7.32 7.37 1ps2A11 ASP 35 H -0.68 0.27 0.09 -0.55 8.40 7.53 1ps2A11 ASP 35 HA -0.04 0.06 0.67 -0.75 4.63 4.57 1ps2A11 ASP 35 HB2 0.24 0.12 -0.24 -0.04 2.71 2.79 1ps2A11 ASP 35 HB3 -0.05 0.07 0.16 -0.04 2.70 2.83 1ps2A11 ASP 36 H -0.19 0.20 -0.02 -0.55 8.40 7.84 1ps2A11 ASP 36 HA -1.26 0.22 0.89 -0.75 4.63 3.73 1ps2A11 ASP 36 HB2 -0.96 0.03 0.06 -0.04 2.71 1.79 1ps2A11 ASP 36 HB3 -0.75 -0.01 -0.01 -0.04 2.70 1.90 1ps2A11 THR 37 H -0.13 0.20 -0.05 -0.55 8.28 7.75 1ps2A11 THR 37 HA -0.10 0.21 0.93 -0.75 4.39 4.68 1ps2A11 THR 37 HB -0.03 -0.00 0.00 -0.04 4.32 4.25 1ps2A11 THR 37 HG23 -0.05 0.02 -0.18 -0.04 1.22 0.97 1ps2A11 VAL 38 H 0.07 0.09 0.14 -0.55 8.24 7.99 1ps2A11 VAL 38 HA 0.06 0.18 0.94 -0.75 4.13 4.55 1ps2A11 VAL 38 HB 0.06 0.01 0.04 -0.04 2.12 2.18 1ps2A11 VAL 38 HG13 0.04 0.05 0.07 -0.04 0.97 1.09 1ps2A11 VAL 38 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.71 1ps2A11 ARG 39 H 0.11 0.11 0.14 -0.55 8.46 8.27 1ps2A11 ARG 39 HA 0.41 0.19 0.62 -0.75 4.34 4.81 1ps2A11 ARG 39 HB2 0.16 0.02 0.07 -0.04 1.90 2.10 1ps2A11 ARG 39 HB3 0.10 0.01 0.03 -0.04 1.80 1.90 1ps2A11 ARG 39 HG2 0.09 0.00 0.06 -0.04 1.67 1.78 1ps2A11 ARG 39 HG3 0.26 0.03 0.12 -0.04 1.67 2.05 1ps2A11 ARG 39 HD2 0.16 0.02 0.00 -0.04 3.22 3.36 1ps2A11 ARG 39 HD3 0.09 -0.00 0.01 -0.04 3.22 3.28 1ps2A11 GLY 40 H 0.02 0.14 0.10 -0.55 8.43 8.15 1ps2A11 GLY 40 HA2 -0.05 -0.02 0.40 -0.51 4.01 3.83 1ps2A11 GLY 40 HA3 -0.01 0.11 0.60 -0.51 4.01 4.20 1ps2A11 VAL 41 H -0.00 0.34 -0.72 -0.55 8.24 7.31 1ps2A11 VAL 41 HA -0.10 0.10 0.45 -0.75 4.13 3.83 1ps2A11 VAL 41 HB -0.08 0.14 0.08 -0.04 2.12 2.21 1ps2A11 VAL 41 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 1ps2A11 VAL 41 HG23 0.08 -0.02 -0.21 -0.04 0.95 0.76 1ps2A11 PRO 42 HA -0.45 0.01 0.57 -0.51 4.44 4.06 1ps2A11 PRO 42 HB2 -0.07 0.06 -0.16 -0.04 2.28 2.07 1ps2A11 PRO 42 HB3 -0.13 0.00 0.05 -0.04 2.02 1.90 1ps2A11 PRO 42 HG2 -0.07 0.07 -0.07 -0.04 2.03 1.92 1ps2A11 PRO 42 HG3 -0.08 0.02 0.05 -0.04 2.03 1.99 1ps2A11 PRO 42 HD2 -0.14 0.12 0.16 -0.04 3.68 3.78 1ps2A11 PRO 42 HD3 -0.11 0.11 0.24 -0.04 3.65 3.84 1ps2A11 TRP 43 H -0.53 0.07 0.16 -0.55 7.97 7.13 1ps2A11 TRP 43 HA -0.34 0.40 0.74 -0.75 4.62 4.67 1ps2A11 TRP 43 HB2 -0.63 -0.02 0.02 -0.04 3.23 2.57 1ps2A11 TRP 43 HB3 -1.40 -0.22 -0.32 -0.04 3.23 1.24 1ps2A11 TRP 43 HD1 -0.21 0.16 -0.04 -0.04 7.22 7.09 1ps2A11 TRP 43 HE1 -0.06 0.43 0.06 -0.04 10.20 10.59 1ps2A11 TRP 43 HE3 0.29 0.05 0.04 -0.04 7.59 7.93 1ps2A11 TRP 43 HZ2 0.01 -0.09 -0.04 -0.04 7.44 7.29 1ps2A11 TRP 43 HZ3 0.14 0.11 0.00 -0.04 7.13 7.34 1ps2A11 TRP 43 HH2 0.06 -0.04 -0.03 -0.04 7.19 7.14 1ps2A11 CYS 44 H 0.02 0.04 -0.01 -0.55 8.50 8.00 1ps2A11 CYS 44 HA 0.18 0.25 0.62 -0.75 4.58 4.87 1ps2A11 CYS 44 HB2 0.22 -0.05 -0.00 -0.04 2.97 3.10 1ps2A11 CYS 44 HB3 -0.02 0.02 0.12 -0.04 2.97 3.05 1ps2A11 PHE 45 H 0.16 0.85 0.21 -0.55 8.34 9.00 1ps2A11 PHE 45 HA -0.10 -0.05 0.96 -0.75 4.62 4.68 1ps2A11 PHE 45 HB2 0.02 0.05 0.07 -0.04 3.15 3.26 1ps2A11 PHE 45 HB3 -0.03 -0.05 -0.37 -0.04 3.06 2.57 1ps2A11 PHE 45 HD2 -0.00 0.00 -0.04 -0.04 7.28 7.20 1ps2A11 PHE 45 HE2 -0.00 -0.12 -0.23 -0.04 7.38 6.99 1ps2A11 PHE 45 HZ 0.01 0.23 -0.03 -0.04 7.32 7.50 1ps2A11 TYR 46 H 0.23 0.31 0.16 -0.55 8.29 8.44 1ps2A11 TYR 46 HA -0.16 0.05 0.57 -0.75 4.56 4.27 1ps2A11 TYR 46 HB2 0.02 -0.05 0.11 -0.04 3.06 3.10 1ps2A11 TYR 46 HB3 -0.03 0.13 0.15 -0.04 2.98 3.18 1ps2A11 TYR 46 HD2 -0.00 0.04 -0.06 -0.04 7.15 7.08 1ps2A11 TYR 46 HE2 0.00 0.06 -0.04 -0.04 6.85 6.83 1ps2A11 PRO 47 HA -0.14 0.11 0.61 -0.51 4.44 4.51 1ps2A11 PRO 47 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.19 1ps2A11 PRO 47 HB3 -0.07 0.02 0.08 -0.04 2.02 2.01 1ps2A11 PRO 47 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 1ps2A11 PRO 47 HG3 -0.02 0.15 0.13 -0.04 2.03 2.25 1ps2A11 PRO 47 HD2 0.15 0.08 0.23 -0.04 3.68 4.10 1ps2A11 PRO 47 HD3 0.15 0.11 0.30 -0.04 3.65 4.17 1ps2A11 ASN 48 H 0.04 0.38 0.20 -0.55 8.53 8.60 1ps2A11 ASN 48 HA 0.04 0.13 0.88 -0.75 4.76 5.05 1ps2A11 ASN 48 HB2 0.11 -0.01 0.08 -0.04 2.88 3.02 1ps2A11 ASN 48 HB3 0.06 -0.03 -0.05 -0.04 2.79 2.72 1ps2A11 ASN 48 HD21 0.06 -0.06 -0.05 -0.04 7.03 6.95 1ps2A11 ASN 48 HD22 0.08 0.03 -0.03 -0.04 7.74 7.77 1ps2A11 THR 49 H 0.02 0.16 0.06 -0.55 8.28 7.96 1ps2A11 THR 49 HA 0.02 0.17 0.71 -0.75 4.39 4.53 1ps2A11 THR 49 HB 0.01 0.03 0.02 -0.04 4.32 4.34 1ps2A11 THR 49 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.16 1ps2A11 ILE 50 H 0.02 0.30 0.23 -0.55 8.25 8.25 1ps2A11 ILE 50 HA 0.01 0.16 0.89 -0.75 4.18 4.49 1ps2A11 ILE 50 HB 0.02 0.01 -0.09 -0.04 1.89 1.79 1ps2A11 ILE 50 HG12 0.02 0.03 -0.21 -0.04 1.49 1.28 1ps2A11 ILE 50 HG13 0.03 -0.04 -0.78 -0.04 1.21 0.38 1ps2A11 ILE 50 HG23 0.01 0.02 -0.04 -0.04 0.93 0.89 1ps2A11 ILE 50 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 1ps2A11 ASP 51 H 0.01 0.13 0.09 -0.55 8.40 8.09 1ps2A11 ASP 51 HA 0.01 0.08 0.59 -0.75 4.63 4.56 1ps2A11 ASP 51 HB2 0.01 -0.05 0.18 -0.04 2.71 2.81 1ps2A11 ASP 51 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 1ps2A11 VAL 52 H 0.01 0.28 0.23 -0.55 8.24 8.21 1ps2A11 VAL 52 HA 0.01 0.17 0.89 -0.75 4.13 4.44 1ps2A11 VAL 52 HB 0.01 -0.03 0.02 -0.04 2.12 2.09 1ps2A11 VAL 52 HG13 0.02 -0.04 -0.37 -0.04 0.97 0.54 1ps2A11 VAL 52 HG23 0.02 0.05 -0.04 -0.04 0.95 0.93 1ps2A11 PRO 53 HA 0.01 -0.00 0.30 -0.51 4.44 4.24 1ps2A11 PRO 53 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 1ps2A11 PRO 53 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1ps2A11 PRO 53 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1ps2A11 PRO 53 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 1ps2A11 PRO 53 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 1ps2A11 PRO 53 HD3 0.01 0.10 0.14 -0.04 3.65 3.86 1ps2A11 PRO 54 HA 0.01 -0.10 0.35 -0.51 4.44 4.19 1ps2A11 PRO 54 HB2 0.01 0.11 -0.01 -0.04 2.28 2.36 1ps2A11 PRO 54 HB3 0.01 -0.03 0.09 -0.04 2.02 2.06 1ps2A11 PRO 54 HG2 0.01 0.03 -0.05 -0.04 2.03 1.99 1ps2A11 PRO 54 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 1ps2A11 PRO 54 HD2 0.01 0.03 -0.07 -0.04 3.68 3.61 1ps2A11 PRO 54 HD3 0.01 0.07 0.09 -0.04 3.65 3.77 1ps2A11 GLU 55 H 0.01 -0.04 0.19 -0.55 8.60 8.22 1ps2A11 GLU 55 HA 0.01 0.18 0.58 -0.75 4.29 4.31 1ps2A11 GLU 55 HB2 0.02 -0.00 0.19 -0.04 2.09 2.25 1ps2A11 GLU 55 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 1ps2A11 GLU 55 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 1ps2A11 GLU 55 HG3 0.01 -0.10 0.09 -0.04 2.34 2.31 1ps2A11 GLU 56 H 0.02 0.13 0.19 -0.55 8.60 8.40 1ps2A11 GLU 56 HA 0.02 0.19 0.95 -0.75 4.29 4.70 1ps2A11 GLU 56 HB2 0.01 -0.00 0.07 -0.04 2.09 2.12 1ps2A11 GLU 56 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 1ps2A11 GLU 56 HG2 0.01 0.10 -0.05 -0.04 2.34 2.36 1ps2A11 GLU 56 HG3 0.02 -0.08 0.12 -0.04 2.34 2.35 1ps2A11 GLU 57 H 0.02 0.17 0.14 -0.55 8.60 8.38 1ps2A11 GLU 57 HA 0.04 0.16 0.92 -0.75 4.29 4.66 1ps2A11 GLU 57 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 1ps2A11 GLU 57 HB3 0.03 0.02 -0.02 -0.04 1.99 1.99 1ps2A11 GLU 57 HG2 0.02 -0.05 -0.30 -0.04 2.34 1.97 1ps2A11 GLU 57 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 1ps2A11 SER 58 H 0.07 0.19 0.13 -0.55 8.46 8.30 1ps2A11 SER 58 HA 0.01 0.16 0.88 -0.75 4.49 4.78 1ps2A11 SER 58 HB2 -0.07 0.07 0.02 -0.04 3.95 3.93 1ps2A11 SER 58 HB3 0.01 0.00 -0.03 -0.04 3.93 3.88 1ps2A11 GLU 59 H -0.00 0.17 0.16 -0.55 8.60 8.38 1ps2A11 GLU 59 HA 0.17 0.11 0.73 -0.75 4.29 4.55 1ps2A11 GLU 59 HB2 0.02 0.03 0.11 -0.04 2.09 2.20 1ps2A11 GLU 59 HB3 0.05 -0.01 0.00 -0.04 1.99 1.99 1ps2A11 GLU 59 HG2 0.04 0.01 -0.01 -0.04 2.34 2.33 1ps2A11 GLU 59 HG3 0.06 0.01 -0.07 -0.04 2.34 2.30 1ps2A11 PHE 60 H 0.30 0.09 0.06 -0.55 8.34 8.25 1ps2A11 PHE 60 HA 0.00 0.26 0.69 -0.75 4.62 4.81 1ps2A11 PHE 60 HB2 0.00 -0.01 0.08 -0.04 3.15 3.19 1ps2A11 PHE 60 HB3 0.00 0.01 0.06 -0.04 3.06 3.09 1ps2A11 PHE 60 HD2 0.00 -0.02 -0.15 -0.04 7.28 7.07 1ps2A11 PHE 60 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 1ps2A11 PHE 60 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23