============================================================================= 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 9 1.040 -10.403 -7.370 -12.570 -99.200 -91.000 TRP6 9 1.020 -12.057 -8.574 -13.722 -99.200 -91.000 TYR 19 0.840 -9.791 -7.063 3.412 -99.200 -91.000 HIS 43 0.900 11.419 12.477 -6.901 -99.200 -91.000 PHE 46 1.000 8.390 15.059 -4.333 -99.200 -91.000 TYR 52 0.840 4.500 8.798 -0.399 -99.200 -91.000 PHE 72 1.000 0.619 -1.511 -2.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnbB1 GLN 1 HA 0.01 -0.03 0.13 -0.75 4.36 3.72 1pnbB1 GLN 1 HB2 0.00 -0.01 -0.02 -0.04 2.15 2.08 1pnbB1 GLN 1 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 1pnbB1 GLN 1 HG2 0.00 -0.00 -0.07 -0.04 2.40 2.29 1pnbB1 GLN 1 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.32 1pnbB1 GLN 1 HE21 0.03 -0.00 0.02 -0.04 6.97 6.97 1pnbB1 GLN 1 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1pnbB1 SER 2 H -0.01 0.20 0.06 -0.55 8.46 8.16 1pnbB1 SER 2 HA -0.03 0.10 0.82 -0.75 4.49 4.63 1pnbB1 SER 2 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.91 1pnbB1 SER 2 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.90 1pnbB1 GLY 3 H -0.05 0.28 0.16 -0.55 8.43 8.28 1pnbB1 GLY 3 HA2 -0.08 -0.05 0.25 -0.51 4.01 3.62 1pnbB1 GLY 3 HA3 -0.13 0.19 0.70 -0.51 4.01 4.26 1pnbB1 PRO 4 HA -0.07 0.02 0.54 -0.51 4.44 4.42 1pnbB1 PRO 4 HB2 -0.12 0.14 -0.01 -0.04 2.28 2.25 1pnbB1 PRO 4 HB3 -0.10 -0.03 0.08 -0.04 2.02 1.93 1pnbB1 PRO 4 HG2 -0.29 0.10 0.02 -0.04 2.03 1.82 1pnbB1 PRO 4 HG3 -0.18 -0.02 0.04 -0.04 2.03 1.82 1pnbB1 PRO 4 HD2 -0.27 0.15 0.14 -0.04 3.68 3.66 1pnbB1 PRO 4 HD3 -0.17 0.07 0.19 -0.04 3.65 3.70 1pnbB1 GLN 5 H -0.05 0.02 0.13 -0.55 8.47 8.03 1pnbB1 GLN 5 HA -0.02 0.02 0.34 -0.75 4.36 3.94 1pnbB1 GLN 5 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.11 1pnbB1 GLN 5 HB3 -0.00 0.07 0.04 -0.04 2.02 2.09 1pnbB1 GLN 5 HG2 -0.02 -0.04 0.13 -0.04 2.40 2.43 1pnbB1 GLN 5 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.39 1pnbB1 GLN 5 HE21 -0.01 0.01 0.03 -0.04 6.97 6.95 1pnbB1 GLN 5 HE22 -0.02 0.01 0.04 -0.04 7.69 7.67 1pnbB1 GLN 6 H 0.01 0.04 0.15 -0.55 8.47 8.13 1pnbB1 GLN 6 HA 0.09 0.11 0.47 -0.75 4.36 4.27 1pnbB1 GLN 6 HB2 0.05 -0.05 0.15 -0.04 2.15 2.25 1pnbB1 GLN 6 HB3 0.10 -0.01 0.00 -0.04 2.02 2.07 1pnbB1 GLN 6 HG2 0.06 0.11 -0.02 -0.04 2.40 2.51 1pnbB1 GLN 6 HG3 0.04 -0.01 0.04 -0.04 2.39 2.42 1pnbB1 GLN 6 HE21 0.06 -0.02 0.00 -0.04 6.97 6.97 1pnbB1 GLN 6 HE22 0.05 -0.01 0.01 -0.04 7.69 7.69 1pnbB1 GLY 7 H 0.25 0.17 0.02 -0.55 8.43 8.33 1pnbB1 GLY 7 HA2 0.11 -0.05 0.32 -0.51 4.01 3.88 1pnbB1 GLY 7 HA3 0.08 0.16 0.72 -0.51 4.01 4.45 1pnbB1 PRO 8 HA 0.12 -0.00 0.58 -0.51 4.44 4.63 1pnbB1 PRO 8 HB2 0.02 0.04 -0.04 -0.04 2.28 2.26 1pnbB1 PRO 8 HB3 0.04 -0.00 0.07 -0.04 2.02 2.08 1pnbB1 PRO 8 HG2 -0.01 0.05 -0.02 -0.04 2.03 2.01 1pnbB1 PRO 8 HG3 0.01 0.01 -0.00 -0.04 2.03 2.01 1pnbB1 PRO 8 HD2 0.03 0.42 -0.22 -0.04 3.68 3.88 1pnbB1 PRO 8 HD3 0.04 0.11 -0.05 -0.04 3.65 3.72 1pnbB1 TRP 9 H 0.22 0.07 0.22 -0.55 7.97 7.93 1pnbB1 TRP 9 HA -0.02 0.30 0.84 -0.75 4.62 4.99 1pnbB1 TRP 9 HB2 -0.02 0.13 0.02 -0.04 3.23 3.32 1pnbB1 TRP 9 HB3 -0.02 -0.24 0.09 -0.04 3.23 3.01 1pnbB1 TRP 9 HD1 -0.02 -0.20 0.14 -0.04 7.22 7.10 1pnbB1 TRP 9 HE1 -0.01 0.03 0.05 -0.04 10.20 10.22 1pnbB1 TRP 9 HE3 -0.01 0.06 -0.33 -0.04 7.59 7.26 1pnbB1 TRP 9 HZ2 -0.01 0.00 0.01 -0.04 7.44 7.41 1pnbB1 TRP 9 HZ3 -0.01 -0.05 -0.03 -0.04 7.13 6.99 1pnbB1 TRP 9 HH2 -0.01 0.03 -0.01 -0.04 7.19 7.15 1pnbB1 LEU 10 H 0.03 0.18 0.18 -0.55 8.37 8.21 1pnbB1 LEU 10 HA -0.01 0.17 0.59 -0.75 4.35 4.35 1pnbB1 LEU 10 HB2 0.05 -0.01 0.12 -0.04 1.64 1.75 1pnbB1 LEU 10 HB3 -0.02 0.05 0.06 -0.04 1.64 1.70 1pnbB1 LEU 10 HG -0.10 0.05 0.02 -0.04 1.64 1.58 1pnbB1 LEU 10 HD13 -0.16 -0.03 -0.18 -0.04 0.93 0.52 1pnbB1 LEU 10 HD23 -0.29 0.00 0.07 -0.04 0.89 0.64 1pnbB1 ARG 11 H 0.30 0.06 0.04 -0.55 8.46 8.30 1pnbB1 ARG 11 HA 0.07 0.09 0.36 -0.75 4.34 4.10 1pnbB1 ARG 11 HB2 0.08 -0.05 0.11 -0.04 1.90 2.00 1pnbB1 ARG 11 HB3 0.05 0.07 -0.10 -0.04 1.80 1.79 1pnbB1 ARG 11 HG2 0.15 0.00 0.05 -0.04 1.67 1.83 1pnbB1 ARG 11 HG3 0.33 -0.07 0.12 -0.04 1.67 2.01 1pnbB1 ARG 11 HD2 -0.00 0.05 0.01 -0.04 3.22 3.24 1pnbB1 ARG 11 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 1pnbB1 GLU 12 H 0.11 0.03 -0.06 -0.55 8.60 8.13 1pnbB1 GLU 12 HA -0.01 0.34 0.51 -0.75 4.29 4.37 1pnbB1 GLU 12 HB2 0.07 -0.10 0.10 -0.04 2.09 2.12 1pnbB1 GLU 12 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 1pnbB1 GLU 12 HG2 -0.03 0.05 0.09 -0.04 2.34 2.41 1pnbB1 GLU 12 HG3 -0.01 0.09 0.13 -0.04 2.34 2.52 1pnbB1 GLN 13 H 0.06 0.20 -0.51 -0.55 8.47 7.68 1pnbB1 GLN 13 HA 0.01 -0.04 0.33 -0.75 4.36 3.91 1pnbB1 GLN 13 HB2 0.02 0.28 0.22 -0.04 2.15 2.63 1pnbB1 GLN 13 HB3 -0.00 0.12 0.07 -0.04 2.02 2.17 1pnbB1 GLN 13 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.29 1pnbB1 GLN 13 HG3 0.00 -0.06 0.04 -0.04 2.39 2.34 1pnbB1 GLN 13 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 1pnbB1 GLN 13 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1pnbB1 CYS 14 H 0.01 0.53 -0.19 -0.55 8.50 8.30 1pnbB1 CYS 14 HA -0.06 -0.02 0.39 -0.75 4.58 4.14 1pnbB1 CYS 14 HB2 -0.00 0.21 0.30 -0.04 2.97 3.43 1pnbB1 CYS 14 HB3 0.04 -0.11 0.10 -0.04 2.97 2.96 1pnbB1 CYS 15 H 0.04 0.50 -0.15 -0.55 8.50 8.35 1pnbB1 CYS 15 HA 0.14 -0.01 0.39 -0.75 4.58 4.35 1pnbB1 CYS 15 HB2 0.05 -0.22 -0.54 -0.04 2.97 2.22 1pnbB1 CYS 15 HB3 -0.03 0.33 0.13 -0.04 2.97 3.36 1pnbB1 ASN 16 H -0.01 0.78 0.08 -0.55 8.53 8.84 1pnbB1 ASN 16 HA 0.08 -0.09 0.34 -0.75 4.76 4.34 1pnbB1 ASN 16 HB2 0.01 0.12 0.16 -0.04 2.88 3.14 1pnbB1 ASN 16 HB3 0.04 -0.02 -0.04 -0.04 2.79 2.73 1pnbB1 ASN 16 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1pnbB1 ASN 16 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1pnbB1 GLU 17 H 0.06 0.60 -0.67 -0.55 8.60 8.03 1pnbB1 GLU 17 HA 0.05 -0.05 0.33 -0.75 4.29 3.87 1pnbB1 GLU 17 HB2 0.02 -0.11 0.10 -0.04 2.09 2.06 1pnbB1 GLU 17 HB3 0.03 0.30 0.24 -0.04 1.99 2.52 1pnbB1 GLU 17 HG2 0.11 -0.06 0.09 -0.04 2.34 2.43 1pnbB1 GLU 17 HG3 0.14 -0.06 -0.11 -0.04 2.34 2.28 1pnbB1 LEU 18 H 0.15 0.59 0.03 -0.55 8.37 8.59 1pnbB1 LEU 18 HA 0.08 -0.04 0.52 -0.75 4.35 4.17 1pnbB1 LEU 18 HB2 0.10 -0.20 0.14 -0.04 1.64 1.64 1pnbB1 LEU 18 HB3 0.16 0.07 0.16 -0.04 1.64 1.99 1pnbB1 LEU 18 HG 0.14 0.00 -0.27 -0.04 1.64 1.47 1pnbB1 LEU 18 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.66 1pnbB1 LEU 18 HD23 0.06 0.13 -0.13 -0.04 0.89 0.90 1pnbB1 TYR 19 H 0.27 0.59 -0.09 -0.55 8.29 8.51 1pnbB1 TYR 19 HA 0.02 -0.00 0.28 -0.75 4.56 4.10 1pnbB1 TYR 19 HB2 0.03 0.00 -0.15 -0.04 3.06 2.90 1pnbB1 TYR 19 HB3 0.02 -0.01 0.08 -0.04 2.98 3.03 1pnbB1 TYR 19 HD2 0.02 0.02 -0.09 -0.04 7.15 7.06 1pnbB1 TYR 19 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.81 1pnbB1 GLN 20 H 0.19 0.44 0.10 -0.55 8.47 8.65 1pnbB1 GLN 20 HA 0.08 -0.05 0.35 -0.75 4.36 3.99 1pnbB1 GLN 20 HB2 0.07 0.21 0.06 -0.04 2.15 2.45 1pnbB1 GLN 20 HB3 0.05 -0.05 -0.04 -0.04 2.02 1.94 1pnbB1 GLN 20 HG2 0.09 -0.03 0.06 -0.04 2.40 2.48 1pnbB1 GLN 20 HG3 0.07 -0.05 0.04 -0.04 2.39 2.41 1pnbB1 GLN 20 HE21 0.03 -0.04 0.00 -0.04 6.97 6.93 1pnbB1 GLN 20 HE22 0.04 0.04 0.04 -0.04 7.69 7.77 1pnbB1 GLU 21 H 0.07 0.11 -0.95 -0.55 8.60 7.27 1pnbB1 GLU 21 HA 0.02 -0.01 0.37 -0.75 4.29 3.91 1pnbB1 GLU 21 HB2 0.05 0.50 0.11 -0.04 2.09 2.70 1pnbB1 GLU 21 HB3 0.03 -0.06 0.02 -0.04 1.99 1.94 1pnbB1 GLU 21 HG2 0.03 -0.22 -0.48 -0.04 2.34 1.62 1pnbB1 GLU 21 HG3 0.02 -0.01 -0.19 -0.04 2.34 2.12 1pnbB1 ASP 22 H 0.01 0.11 -0.01 -0.55 8.40 7.97 1pnbB1 ASP 22 HA -0.02 0.28 0.95 -0.75 4.63 5.08 1pnbB1 ASP 22 HB2 -0.00 -0.07 0.25 -0.04 2.71 2.84 1pnbB1 ASP 22 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 1pnbB1 GLN 23 H -0.04 0.34 0.01 -0.55 8.47 8.23 1pnbB1 GLN 23 HA -0.01 0.01 0.28 -0.75 4.36 3.88 1pnbB1 GLN 23 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 1pnbB1 GLN 23 HB3 -0.05 0.06 -0.00 -0.04 2.02 1.98 1pnbB1 GLN 23 HG2 -0.10 0.04 -0.04 -0.04 2.40 2.27 1pnbB1 GLN 23 HG3 -0.05 -0.09 -0.09 -0.04 2.39 2.12 1pnbB1 GLN 23 HE21 -0.03 0.01 -0.15 -0.04 6.97 6.75 1pnbB1 GLN 23 HE22 -0.04 -0.03 -0.21 -0.04 7.69 7.37 1pnbB1 VAL 24 H -0.02 -0.10 -1.50 -0.55 8.24 6.07 1pnbB1 VAL 24 HA -0.02 -0.00 0.23 -0.75 4.13 3.59 1pnbB1 VAL 24 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 1pnbB1 VAL 24 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1pnbB1 VAL 24 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 1pnbB1 CYS 25 H -0.01 0.05 -0.67 -0.55 8.50 7.32 1pnbB1 CYS 25 HA -0.01 -0.03 0.35 -0.75 4.58 4.14 1pnbB1 CYS 25 HB2 -0.01 0.02 0.08 -0.04 2.97 3.02 1pnbB1 CYS 25 HB3 -0.02 -0.28 0.12 -0.04 2.97 2.74 1pnbB1 VAL 26 H -0.03 0.05 -0.04 -0.55 8.24 7.68 1pnbB1 VAL 26 HA -0.02 0.10 0.33 -0.75 4.13 3.78 1pnbB1 VAL 26 HB -0.02 -0.16 -0.19 -0.04 2.12 1.70 1pnbB1 VAL 26 HG13 -0.02 -0.05 0.04 -0.04 0.97 0.89 1pnbB1 VAL 26 HG23 -0.01 0.38 0.40 -0.04 0.95 1.67 1pnbB1 CYS 27 H -0.04 0.16 0.23 -0.55 8.50 8.31 1pnbB1 CYS 27 HA -0.07 0.10 0.58 -0.75 4.58 4.43 1pnbB1 CYS 27 HB2 -0.03 0.02 -0.25 -0.04 2.97 2.67 1pnbB1 CYS 27 HB3 -0.04 0.00 0.08 -0.04 2.97 2.97 1pnbB1 PRO 28 HA -0.04 0.17 0.55 -0.51 4.44 4.60 1pnbB1 PRO 28 HB2 -0.02 0.06 0.01 -0.04 2.28 2.28 1pnbB1 PRO 28 HB3 -0.01 0.09 0.11 -0.04 2.02 2.16 1pnbB1 PRO 28 HG2 -0.02 0.10 -0.02 -0.04 2.03 2.05 1pnbB1 PRO 28 HG3 -0.02 0.17 0.04 -0.04 2.03 2.18 1pnbB1 PRO 28 HD2 -0.04 0.26 0.12 -0.04 3.68 3.98 1pnbB1 PRO 28 HD3 -0.03 0.24 0.32 -0.04 3.65 4.14 1pnbB1 THR 29 H -0.09 0.11 -0.30 -0.55 8.28 7.44 1pnbB1 THR 29 HA -0.09 0.06 0.34 -0.75 4.39 3.95 1pnbB1 THR 29 HB -0.23 0.13 -0.07 -0.04 4.32 4.11 1pnbB1 THR 29 HG23 -0.04 0.00 -0.00 -0.04 1.22 1.14 1pnbB1 LEU 30 H -0.23 0.23 -0.37 -0.55 8.37 7.46 1pnbB1 LEU 30 HA -0.40 0.01 0.32 -0.75 4.35 3.53 1pnbB1 LEU 30 HB2 -0.19 0.20 0.07 -0.04 1.64 1.69 1pnbB1 LEU 30 HB3 -0.29 0.03 -0.12 -0.04 1.64 1.21 1pnbB1 LEU 30 HG -0.29 -0.07 0.03 -0.04 1.64 1.27 1pnbB1 LEU 30 HD13 -0.13 -0.01 0.03 -0.04 0.93 0.78 1pnbB1 LEU 30 HD23 -0.10 0.02 -0.20 -0.04 0.89 0.58 1pnbB1 LYS 31 H -0.27 0.23 -0.22 -0.55 8.42 7.60 1pnbB1 LYS 31 HA -1.64 -0.03 0.32 -0.75 4.32 2.22 1pnbB1 LYS 31 HB2 -0.00 0.07 0.10 -0.04 1.87 2.00 1pnbB1 LYS 31 HB3 0.29 -0.07 0.04 -0.04 1.79 2.01 1pnbB1 LYS 31 HG2 0.06 -0.02 0.05 -0.04 1.46 1.51 1pnbB1 LYS 31 HG3 -0.05 0.03 0.12 -0.04 1.46 1.53 1pnbB1 LYS 31 HD2 0.12 -0.06 0.07 -0.04 1.69 1.78 1pnbB1 LYS 31 HD3 0.28 0.20 0.20 -0.04 1.68 2.32 1pnbB1 LYS 31 HE2 0.06 0.00 0.08 -0.04 2.99 3.08 1pnbB1 LYS 31 HE3 0.03 -0.07 0.08 -0.04 2.99 2.98 1pnbB1 GLN 32 H -0.10 0.28 -0.15 -0.55 8.47 7.95 1pnbB1 GLN 32 HA 0.01 -0.02 0.32 -0.75 4.36 3.92 1pnbB1 GLN 32 HB2 -0.05 0.03 0.18 -0.04 2.15 2.27 1pnbB1 GLN 32 HB3 -0.00 0.00 -0.04 -0.04 2.02 1.94 1pnbB1 GLN 32 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 1pnbB1 GLN 32 HG3 -0.00 -0.03 -0.01 -0.04 2.39 2.32 1pnbB1 GLN 32 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1pnbB1 GLN 32 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1pnbB1 ALA 33 H -0.16 0.60 -0.37 -0.55 8.40 7.92 1pnbB1 ALA 33 HA 0.12 -0.02 0.38 -0.75 4.34 4.07 1pnbB1 ALA 33 HB3 -0.04 0.02 0.16 -0.04 1.41 1.50 1pnbB1 ALA 34 H -0.14 0.30 0.08 -0.55 8.40 8.10 1pnbB1 ALA 34 HA 0.08 -0.08 0.45 -0.75 4.34 4.04 1pnbB1 ALA 34 HB3 0.22 -0.02 0.06 -0.04 1.41 1.64 1pnbB1 LYS 35 H 0.07 0.99 -0.07 -0.55 8.42 8.87 1pnbB1 LYS 35 HA 0.20 -0.06 0.28 -0.75 4.32 3.99 1pnbB1 LYS 35 HB2 0.22 -0.14 -0.16 -0.04 1.87 1.75 1pnbB1 LYS 35 HB3 0.07 -0.08 -0.03 -0.04 1.79 1.71 1pnbB1 LYS 35 HG2 0.08 -0.07 -0.13 -0.04 1.46 1.30 1pnbB1 LYS 35 HG3 0.10 0.14 -0.17 -0.04 1.46 1.49 1pnbB1 LYS 35 HD2 0.19 -0.09 -0.06 -0.04 1.69 1.69 1pnbB1 LYS 35 HD3 0.10 -0.04 -0.06 -0.04 1.68 1.63 1pnbB1 LYS 35 HE2 0.13 0.24 -0.02 -0.04 2.99 3.30 1pnbB1 LYS 35 HE3 0.15 -0.17 0.03 -0.04 2.99 2.95 1pnbB1 SER 36 H 0.06 0.71 -0.20 -0.55 8.46 8.48 1pnbB1 SER 36 HA 0.05 0.06 0.60 -0.75 4.49 4.45 1pnbB1 SER 36 HB2 0.04 -0.10 0.03 -0.04 3.95 3.88 1pnbB1 SER 36 HB3 0.04 -0.14 0.08 -0.04 3.93 3.87 1pnbB1 VAL 37 H 0.05 0.87 0.18 -0.55 8.24 8.80 1pnbB1 VAL 37 HA 0.03 -0.11 0.36 -0.75 4.13 3.65 1pnbB1 VAL 37 HB 0.06 -0.00 0.22 -0.04 2.12 2.36 1pnbB1 VAL 37 HG13 0.03 -0.07 -0.02 -0.04 0.97 0.87 1pnbB1 VAL 37 HG23 0.06 -0.03 0.03 -0.04 0.95 0.97 1pnbB1 ARG 38 H 0.04 0.01 0.01 -0.55 8.46 7.96 1pnbB1 ARG 38 HA -0.00 0.11 0.70 -0.75 4.34 4.40 1pnbB1 ARG 38 HB2 -0.02 -0.05 0.07 -0.04 1.90 1.85 1pnbB1 ARG 38 HB3 -0.04 -0.09 0.22 -0.04 1.80 1.85 1pnbB1 ARG 38 HG2 -0.19 -0.09 0.07 -0.04 1.67 1.41 1pnbB1 ARG 38 HG3 -0.07 0.09 -0.12 -0.04 1.67 1.53 1pnbB1 ARG 38 HD2 -0.04 0.03 -0.01 -0.04 3.22 3.15 1pnbB1 ARG 38 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.11 1pnbB1 VAL 39 H -0.09 -0.12 0.09 -0.55 8.24 7.58 1pnbB1 VAL 39 HA -0.01 -0.11 0.48 -0.75 4.13 3.74 1pnbB1 VAL 39 HB 0.26 0.00 0.14 -0.04 2.12 2.49 1pnbB1 VAL 39 HG13 0.06 -0.04 -0.05 -0.04 0.97 0.90 1pnbB1 VAL 39 HG23 0.16 0.06 0.04 -0.04 0.95 1.16 1pnbB1 GLN 40 H 0.10 -0.07 -0.00 -0.55 8.47 7.96 1pnbB1 GLN 40 HA 0.06 -0.03 0.26 -0.75 4.36 3.90 1pnbB1 GLN 40 HB2 0.05 0.37 0.33 -0.04 2.15 2.85 1pnbB1 GLN 40 HB3 0.03 0.11 -0.22 -0.04 2.02 1.90 1pnbB1 GLN 40 HG2 0.03 -0.14 -0.27 -0.04 2.40 1.98 1pnbB1 GLN 40 HG3 0.03 -0.20 0.14 -0.04 2.39 2.31 1pnbB1 GLN 40 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 1pnbB1 GLN 40 HE22 0.02 -0.12 -0.05 -0.04 7.69 7.50 1pnbB1 GLY 41 H 0.03 0.20 0.08 -0.55 8.43 8.20 1pnbB1 GLY 41 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1pnbB1 GLY 41 HA3 0.02 0.05 0.40 -0.51 4.01 3.97 1pnbB1 GLN 42 H 0.03 0.19 0.29 -0.55 8.47 8.43 1pnbB1 GLN 42 HA 0.01 0.06 0.45 -0.75 4.36 4.12 1pnbB1 GLN 42 HB2 0.02 0.00 0.17 -0.04 2.15 2.31 1pnbB1 GLN 42 HB3 0.03 0.02 0.05 -0.04 2.02 2.07 1pnbB1 GLN 42 HG2 0.01 -0.01 0.07 -0.04 2.40 2.43 1pnbB1 GLN 42 HG3 0.01 -0.00 0.06 -0.04 2.39 2.41 1pnbB1 GLN 42 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 1pnbB1 GLN 42 HE22 0.01 0.01 0.03 -0.04 7.69 7.69 1pnbB1 HIS 43 H 0.08 0.56 -0.99 -0.55 8.41 7.51 1pnbB1 HIS 43 HA -0.05 0.14 0.54 -0.75 4.63 4.51 1pnbB1 HIS 43 HB2 -0.08 0.01 -0.22 -0.04 3.26 2.93 1pnbB1 HIS 43 HB3 -0.06 -0.12 0.15 -0.04 3.20 3.13 1pnbB1 HIS 43 HD2 -0.09 0.16 -0.03 -0.04 6.97 6.97 1pnbB1 HIS 43 HE1 -0.90 -0.03 -0.00 -0.04 7.75 6.77 1pnbB1 GLY 44 H 0.01 0.27 -0.32 -0.55 8.43 7.84 1pnbB1 GLY 44 HA2 0.07 0.00 0.18 -0.51 4.01 3.75 1pnbB1 GLY 44 HA3 0.04 0.05 0.31 -0.51 4.01 3.90 1pnbB1 PRO 45 HA 0.10 0.07 0.56 -0.51 4.44 4.66 1pnbB1 PRO 45 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 1pnbB1 PRO 45 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 1pnbB1 PRO 45 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 1pnbB1 PRO 45 HG3 0.03 0.04 0.07 -0.04 2.03 2.12 1pnbB1 PRO 45 HD2 0.02 0.08 0.13 -0.04 3.68 3.87 1pnbB1 PRO 45 HD3 0.03 0.10 0.17 -0.04 3.65 3.91 1pnbB1 PHE 46 H 0.17 0.14 0.21 -0.55 8.34 8.30 1pnbB1 PHE 46 HA -0.07 0.26 0.82 -0.75 4.62 4.87 1pnbB1 PHE 46 HB2 0.17 0.25 -0.11 -0.04 3.15 3.41 1pnbB1 PHE 46 HB3 0.02 -0.11 0.05 -0.04 3.06 2.98 1pnbB1 PHE 46 HD2 -0.06 0.08 0.04 -0.04 7.28 7.30 1pnbB1 PHE 46 HE2 -0.00 0.05 -0.00 -0.04 7.38 7.38 1pnbB1 PHE 46 HZ 0.04 0.04 -0.00 -0.04 7.32 7.36 1pnbB1 GLN 47 H -1.53 0.25 0.13 -0.55 8.47 6.77 1pnbB1 GLN 47 HA -0.29 0.16 0.53 -0.75 4.36 3.99 1pnbB1 GLN 47 HB2 -0.74 0.04 0.07 -0.04 2.15 1.48 1pnbB1 GLN 47 HB3 -0.32 0.01 0.18 -0.04 2.02 1.84 1pnbB1 GLN 47 HG2 -0.48 0.00 0.08 -0.04 2.40 1.96 1pnbB1 GLN 47 HG3 -0.25 0.05 0.04 -0.04 2.39 2.19 1pnbB1 GLN 47 HE21 -0.06 0.05 -0.09 -0.04 6.97 6.82 1pnbB1 GLN 47 HE22 -0.07 0.03 -0.04 -0.04 7.69 7.57 1pnbB1 SER 48 H -0.38 0.06 -0.69 -0.55 8.46 6.91 1pnbB1 SER 48 HA -0.42 0.06 0.35 -0.75 4.49 3.73 1pnbB1 SER 48 HB2 -0.02 0.00 0.01 -0.04 3.95 3.91 1pnbB1 SER 48 HB3 -1.70 0.09 -0.13 -0.04 3.93 2.14 1pnbB1 THR 49 H -0.31 0.28 -0.24 -0.55 8.28 7.46 1pnbB1 THR 49 HA 0.21 0.03 0.32 -0.75 4.39 4.20 1pnbB1 THR 49 HB -0.08 0.07 0.09 -0.04 4.32 4.36 1pnbB1 THR 49 HG23 0.00 0.00 -0.15 -0.04 1.22 1.03 1pnbB1 ARG 50 H -0.14 0.15 -0.46 -0.55 8.46 7.46 1pnbB1 ARG 50 HA 0.00 0.13 0.61 -0.75 4.34 4.33 1pnbB1 ARG 50 HB2 -0.06 0.01 0.08 -0.04 1.90 1.88 1pnbB1 ARG 50 HB3 -0.04 0.03 0.06 -0.04 1.80 1.81 1pnbB1 ARG 50 HG2 -0.08 -0.08 0.01 -0.04 1.67 1.48 1pnbB1 ARG 50 HG3 -0.15 0.30 0.15 -0.04 1.67 1.93 1pnbB1 ARG 50 HD2 -0.11 -0.00 0.06 -0.04 3.22 3.13 1pnbB1 ARG 50 HD3 -0.06 0.01 0.03 -0.04 3.22 3.16 1pnbB1 ILE 51 H -0.12 0.25 0.12 -0.55 8.25 7.96 1pnbB1 ILE 51 HA -0.02 0.02 0.35 -0.75 4.18 3.78 1pnbB1 ILE 51 HB -0.06 -0.00 0.11 -0.04 1.89 1.90 1pnbB1 ILE 51 HG12 0.02 -0.02 -0.06 -0.04 1.49 1.39 1pnbB1 ILE 51 HG13 -0.00 -0.01 -0.05 -0.04 1.21 1.10 1pnbB1 ILE 51 HG23 -0.22 -0.03 0.08 -0.04 0.93 0.73 1pnbB1 ILE 51 HD13 0.02 0.05 -0.41 -0.04 0.88 0.50 1pnbB1 TYR 52 H -0.05 0.90 -0.57 -0.55 8.29 8.02 1pnbB1 TYR 52 HA 0.01 -0.13 0.26 -0.75 4.56 3.95 1pnbB1 TYR 52 HB2 -0.00 0.30 -0.12 -0.04 3.06 3.19 1pnbB1 TYR 52 HB3 -0.01 -0.09 -0.13 -0.04 2.98 2.72 1pnbB1 TYR 52 HD2 0.02 0.03 -0.05 -0.04 7.15 7.11 1pnbB1 TYR 52 HE2 0.06 0.01 -0.06 -0.04 6.85 6.82 1pnbB1 GLN 53 H 0.12 0.57 -0.12 -0.55 8.47 8.49 1pnbB1 GLN 53 HA 0.04 -0.05 0.30 -0.75 4.36 3.89 1pnbB1 GLN 53 HB2 0.03 -0.05 0.13 -0.04 2.15 2.22 1pnbB1 GLN 53 HB3 0.03 -0.00 0.02 -0.04 2.02 2.03 1pnbB1 GLN 53 HG2 0.01 0.05 0.06 -0.04 2.40 2.49 1pnbB1 GLN 53 HG3 0.01 -0.08 0.01 -0.04 2.39 2.30 1pnbB1 GLN 53 HE21 0.01 -0.06 -0.07 -0.04 6.97 6.81 1pnbB1 GLN 53 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 1pnbB1 ILE 54 H 0.06 0.78 -0.37 -0.55 8.25 8.16 1pnbB1 ILE 54 HA 0.03 -0.12 0.38 -0.75 4.18 3.71 1pnbB1 ILE 54 HB 0.04 -0.12 0.04 -0.04 1.89 1.81 1pnbB1 ILE 54 HG12 0.07 -0.16 -0.11 -0.04 1.49 1.25 1pnbB1 ILE 54 HG13 0.10 0.25 0.10 -0.04 1.21 1.62 1pnbB1 ILE 54 HG23 0.02 -0.02 0.12 -0.04 0.93 1.02 1pnbB1 ILE 54 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.89 1pnbB1 ALA 55 H 0.06 0.14 -0.02 -0.55 8.40 8.04 1pnbB1 ALA 55 HA 0.03 -0.03 0.36 -0.75 4.34 3.95 1pnbB1 ALA 55 HB3 0.04 -0.04 0.03 -0.04 1.41 1.40 1pnbB1 LYS 56 H 0.01 -0.03 -0.16 -0.55 8.42 7.68 1pnbB1 LYS 56 HA -0.04 0.13 0.30 -0.75 4.32 3.95 1pnbB1 LYS 56 HB2 -0.00 -0.15 -0.03 -0.04 1.87 1.64 1pnbB1 LYS 56 HB3 -0.01 0.30 0.20 -0.04 1.79 2.24 1pnbB1 LYS 56 HG2 0.01 -0.25 -0.42 -0.04 1.46 0.77 1pnbB1 LYS 56 HG3 0.01 -0.16 -0.04 -0.04 1.46 1.23 1pnbB1 LYS 56 HD2 0.00 0.21 -0.01 -0.04 1.69 1.85 1pnbB1 LYS 56 HD3 0.01 0.43 -0.00 -0.04 1.68 2.08 1pnbB1 LYS 56 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1pnbB1 LYS 56 HE3 0.01 -0.20 -0.01 -0.04 2.99 2.75 1pnbB1 ASN 57 H 0.01 0.20 0.09 -0.55 8.53 8.28 1pnbB1 ASN 57 HA 0.04 0.20 0.50 -0.75 4.76 4.74 1pnbB1 ASN 57 HB2 0.02 0.15 0.18 -0.04 2.88 3.19 1pnbB1 ASN 57 HB3 0.03 -0.43 -0.03 -0.04 2.79 2.32 1pnbB1 ASN 57 HD21 0.04 0.24 0.18 -0.04 7.03 7.44 1pnbB1 ASN 57 HD22 0.02 0.29 0.04 -0.04 7.74 8.06 1pnbB1 LEU 58 H 0.03 0.08 -0.12 -0.55 8.37 7.81 1pnbB1 LEU 58 HA 0.07 0.15 0.24 -0.75 4.35 4.05 1pnbB1 LEU 58 HB2 0.05 -0.39 -1.42 -0.04 1.64 -0.16 1pnbB1 LEU 58 HB3 0.05 0.29 -0.34 -0.04 1.64 1.60 1pnbB1 LEU 58 HG 0.12 0.13 0.34 -0.04 1.64 2.19 1pnbB1 LEU 58 HD13 0.06 0.01 -0.02 -0.04 0.93 0.93 1pnbB1 LEU 58 HD23 0.16 -0.01 0.01 -0.04 0.89 1.01 1pnbB1 PRO 59 HA 0.03 -0.29 0.28 -0.51 4.44 3.95 1pnbB1 PRO 59 HB2 0.01 0.10 -0.07 -0.04 2.28 2.28 1pnbB1 PRO 59 HB3 0.02 -0.01 0.08 -0.04 2.02 2.06 1pnbB1 PRO 59 HG2 0.01 0.09 0.05 -0.04 2.03 2.14 1pnbB1 PRO 59 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1pnbB1 PRO 59 HD2 0.02 0.15 0.24 -0.04 3.68 4.05 1pnbB1 PRO 59 HD3 0.02 0.16 0.29 -0.04 3.65 4.09 1pnbB1 ASN 60 H 0.03 -0.04 -0.31 -0.55 8.53 7.67 1pnbB1 ASN 60 HA 0.01 0.08 0.17 -0.75 4.76 4.26 1pnbB1 ASN 60 HB2 0.04 -0.02 -0.42 -0.04 2.88 2.45 1pnbB1 ASN 60 HB3 0.04 0.00 -0.09 -0.04 2.79 2.70 1pnbB1 ASN 60 HD21 0.02 -0.05 0.03 -0.04 7.03 6.99 1pnbB1 ASN 60 HD22 0.03 -0.04 0.01 -0.04 7.74 7.70 1pnbB1 VAL 61 H 0.07 0.34 -0.11 -0.55 8.24 7.99 1pnbB1 VAL 61 HA 0.08 0.09 0.36 -0.75 4.13 3.89 1pnbB1 VAL 61 HB 0.10 -0.19 0.35 -0.04 2.12 2.34 1pnbB1 VAL 61 HG13 0.14 0.03 0.01 -0.04 0.97 1.12 1pnbB1 VAL 61 HG23 0.27 -0.01 0.17 -0.04 0.95 1.35 1pnbB1 CYS 62 H 0.06 -0.06 0.03 -0.55 8.50 7.98 1pnbB1 CYS 62 HA -0.03 0.14 0.71 -0.75 4.58 4.64 1pnbB1 CYS 62 HB2 0.05 -0.19 0.28 -0.04 2.97 3.08 1pnbB1 CYS 62 HB3 0.03 -0.02 0.14 -0.04 2.97 3.07 1pnbB1 ASN 63 H 0.02 -0.01 0.03 -0.55 8.53 8.02 1pnbB1 ASN 63 HA 0.00 -0.05 0.21 -0.75 4.76 4.16 1pnbB1 ASN 63 HB2 -0.01 0.32 -0.49 -0.04 2.88 2.66 1pnbB1 ASN 63 HB3 -0.03 0.08 0.29 -0.04 2.79 3.08 1pnbB1 ASN 63 HD21 -0.01 0.05 -0.11 -0.04 7.03 6.92 1pnbB1 ASN 63 HD22 0.00 -0.25 -0.12 -0.04 7.74 7.33 1pnbB1 MET 64 H 0.01 0.06 -0.23 -0.55 8.47 7.76 1pnbB1 MET 64 HA -0.01 0.25 0.82 -0.75 4.52 4.82 1pnbB1 MET 64 HB2 0.02 0.05 0.15 -0.04 2.15 2.33 1pnbB1 MET 64 HB3 0.04 -0.18 0.16 -0.04 2.03 2.01 1pnbB1 MET 64 HG2 -0.04 0.03 0.01 -0.04 2.63 2.59 1pnbB1 MET 64 HG3 -0.07 0.14 -0.19 -0.04 2.56 2.40 1pnbB1 MET 64 HE3 -0.35 0.03 0.02 -0.04 2.10 1.76 1pnbB1 LYS 65 H -0.00 0.35 0.02 -0.55 8.42 8.23 1pnbB1 LYS 65 HA 0.01 0.05 0.23 -0.75 4.32 3.86 1pnbB1 LYS 65 HB2 0.00 0.04 -0.01 -0.04 1.87 1.86 1pnbB1 LYS 65 HB3 0.00 0.04 0.08 -0.04 1.79 1.88 1pnbB1 LYS 65 HG2 -0.00 -0.09 -0.10 -0.04 1.46 1.23 1pnbB1 LYS 65 HG3 -0.01 0.06 0.05 -0.04 1.46 1.52 1pnbB1 LYS 65 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1pnbB1 LYS 65 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1pnbB1 LYS 65 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1pnbB1 LYS 65 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1pnbB1 GLN 66 H 0.02 -0.19 -1.13 -0.55 8.47 6.63 1pnbB1 GLN 66 HA 0.02 0.14 0.51 -0.75 4.36 4.28 1pnbB1 GLN 66 HB2 0.03 -0.10 0.03 -0.04 2.15 2.06 1pnbB1 GLN 66 HB3 0.04 0.06 -0.08 -0.04 2.02 2.00 1pnbB1 GLN 66 HG2 0.01 0.04 -0.05 -0.04 2.40 2.36 1pnbB1 GLN 66 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.30 1pnbB1 GLN 66 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1pnbB1 GLN 66 HE22 0.01 0.03 0.01 -0.04 7.69 7.71 1pnbB1 ILE 67 H 0.07 0.03 0.03 -0.55 8.25 7.84 1pnbB1 ILE 67 HA 0.04 0.18 0.80 -0.75 4.18 4.45 1pnbB1 ILE 67 HB 0.18 -0.10 0.11 -0.04 1.89 2.04 1pnbB1 ILE 67 HG12 0.00 0.03 -0.00 -0.04 1.49 1.48 1pnbB1 ILE 67 HG13 0.04 0.02 -0.02 -0.04 1.21 1.22 1pnbB1 ILE 67 HG23 0.17 -0.04 -0.03 -0.04 0.93 0.99 1pnbB1 ILE 67 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 1pnbB1 GLY 68 H 0.08 0.13 0.24 -0.55 8.43 8.34 1pnbB1 GLY 68 HA2 0.03 -0.02 0.22 -0.51 4.01 3.73 1pnbB1 GLY 68 HA3 0.03 0.25 0.71 -0.51 4.01 4.50 1pnbB1 THR 69 H 0.02 0.19 0.15 -0.55 8.28 8.10 1pnbB1 THR 69 HA 0.05 0.05 0.87 -0.75 4.39 4.61 1pnbB1 THR 69 HB 0.02 -0.11 0.07 -0.04 4.32 4.26 1pnbB1 THR 69 HG23 0.01 0.05 0.03 -0.04 1.22 1.28 1pnbB1 CYS 70 H 0.03 0.18 0.17 -0.55 8.50 8.33 1pnbB1 CYS 70 HA -0.03 0.08 0.40 -0.75 4.58 4.28 1pnbB1 CYS 70 HB2 0.02 -0.10 -0.46 -0.04 2.97 2.39 1pnbB1 CYS 70 HB3 -0.01 0.12 -0.01 -0.04 2.97 3.03 1pnbB1 PRO 71 HA -0.47 0.15 0.54 -0.51 4.44 4.14 1pnbB1 PRO 71 HB2 -0.42 0.10 -0.10 -0.04 2.28 1.83 1pnbB1 PRO 71 HB3 -0.44 0.07 0.07 -0.04 2.02 1.68 1pnbB1 PRO 71 HG2 -0.14 -0.17 -0.12 -0.04 2.03 1.55 1pnbB1 PRO 71 HG3 -0.17 0.36 0.06 -0.04 2.03 2.23 1pnbB1 PRO 71 HD2 -0.08 0.27 0.30 -0.04 3.68 4.13 1pnbB1 PRO 71 HD3 -0.09 0.19 0.29 -0.04 3.65 4.00 1pnbB1 PHE 72 H -1.62 0.09 0.12 -0.55 8.34 6.37 1pnbB1 PHE 72 HA 0.02 0.09 0.58 -0.75 4.62 4.56 1pnbB1 PHE 72 HB2 0.01 0.09 -0.05 -0.04 3.15 3.16 1pnbB1 PHE 72 HB3 0.02 0.13 0.13 -0.04 3.06 3.29 1pnbB1 PHE 72 HD2 0.00 0.04 -0.01 -0.04 7.28 7.27 1pnbB1 PHE 72 HE2 -0.01 0.03 0.03 -0.04 7.38 7.39 1pnbB1 PHE 72 HZ -0.02 0.00 0.02 -0.04 7.32 7.28 1pnbB1 ILE 73 H 0.13 0.17 0.05 -0.55 8.25 8.05 1pnbB1 ILE 73 HA 0.06 0.14 0.69 -0.75 4.18 4.32 1pnbB1 ILE 73 HB 0.02 -0.07 0.19 -0.04 1.89 2.00 1pnbB1 ILE 73 HG12 0.02 -0.02 -0.18 -0.04 1.49 1.28 1pnbB1 ILE 73 HG13 0.05 -0.03 -0.08 -0.04 1.21 1.12 1pnbB1 ILE 73 HG23 -0.01 0.01 -0.30 -0.04 0.93 0.59 1pnbB1 ILE 73 HD13 0.02 -0.08 0.02 -0.04 0.88 0.80 1pnbB1 ALA 74 H 0.03 0.26 0.21 -0.55 8.40 8.36 1pnbB1 ALA 74 HA 0.04 0.20 0.60 -0.75 4.34 4.42 1pnbB1 ALA 74 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 1pnbB1 ILE 75 H 0.02 0.19 0.07 -0.55 8.25 7.98 1pnbB1 ILE 75 HA 0.01 0.11 0.25 -0.75 4.18 3.80 1pnbB1 ILE 75 HB 0.01 -0.00 0.10 -0.04 1.89 1.96 1pnbB1 ILE 75 HG12 0.01 0.06 0.02 -0.04 1.49 1.54 1pnbB1 ILE 75 HG13 0.02 -0.02 0.07 -0.04 1.21 1.24 1pnbB1 ILE 75 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 1pnbB1 ILE 75 HD13 0.01 0.01 0.02 -0.04 0.88 0.88