============================================================================= 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 4 0.900 -6.417 -4.133 -2.694 -99.200 -91.000 TYR 24 0.840 1.297 3.011 3.553 -99.200 -91.000 TRP 27 1.040 6.525 0.304 -6.147 -99.200 -91.000 TRP6 27 1.020 4.992 1.993 -5.590 -99.200 -91.000 TRP 28 1.040 11.876 -3.718 -0.993 -99.200 -91.000 TRP6 28 1.020 10.158 -4.008 0.581 -99.200 -91.000 HIS 31 0.900 21.337 -8.756 -5.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1norA4 LEU 1 HA -0.00 -0.10 0.21 -0.75 4.35 3.71 1norA4 LEU 1 HB2 0.01 0.03 0.11 -0.04 1.64 1.76 1norA4 LEU 1 HB3 0.01 -0.03 -0.11 -0.04 1.64 1.47 1norA4 LEU 1 HG 0.00 -0.07 -0.04 -0.04 1.64 1.49 1norA4 LEU 1 HD13 0.02 0.01 -0.17 -0.04 0.93 0.74 1norA4 LEU 1 HD23 0.01 0.00 -0.47 -0.04 0.89 0.40 1norA4 GLU 2 H -0.01 0.07 0.08 -0.55 8.60 8.19 1norA4 GLU 2 HA -0.02 0.38 0.90 -0.75 4.29 4.80 1norA4 GLU 2 HB2 -0.03 -0.02 0.03 -0.04 2.09 2.03 1norA4 GLU 2 HB3 -0.06 -0.07 0.01 -0.04 1.99 1.82 1norA4 GLU 2 HG2 -0.06 -0.08 -0.18 -0.04 2.34 1.97 1norA4 GLU 2 HG3 -0.03 0.02 -0.54 -0.04 2.34 1.74 1norA4 CYS 3 H -0.02 0.77 0.41 -0.55 8.50 9.11 1norA4 CYS 3 HA -0.02 -0.01 0.92 -0.75 4.58 4.71 1norA4 CYS 3 HB2 0.01 0.05 0.02 -0.04 2.97 3.00 1norA4 CYS 3 HB3 0.01 0.04 -0.01 -0.04 2.97 2.97 1norA4 HIS 4 H 0.07 0.05 0.15 -0.55 8.41 8.14 1norA4 HIS 4 HA -0.02 0.16 0.68 -0.75 4.63 4.69 1norA4 HIS 4 HB2 -0.04 0.16 0.21 -0.04 3.26 3.56 1norA4 HIS 4 HB3 -0.04 0.02 0.06 -0.04 3.20 3.20 1norA4 HIS 4 HD2 -0.03 -0.02 -0.47 -0.04 6.97 6.40 1norA4 HIS 4 HE1 -0.03 -0.11 -0.02 -0.04 7.75 7.54 1norA4 ASN 5 H 0.18 0.23 0.30 -0.55 8.53 8.69 1norA4 ASN 5 HA 0.03 0.21 0.84 -0.75 4.76 5.08 1norA4 ASN 5 HB2 0.03 -0.05 -0.24 -0.04 2.88 2.59 1norA4 ASN 5 HB3 0.03 -0.03 -0.15 -0.04 2.79 2.60 1norA4 ASN 5 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.85 1norA4 ASN 5 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.59 1norA4 GLN 6 H 0.10 -0.02 0.22 -0.55 8.47 8.23 1norA4 GLN 6 HA 0.01 -0.01 0.41 -0.75 4.36 4.01 1norA4 GLN 6 HB2 -0.04 -0.07 -0.12 -0.04 2.15 1.88 1norA4 GLN 6 HB3 0.01 0.16 0.10 -0.04 2.02 2.25 1norA4 GLN 6 HG2 0.14 -0.25 0.30 -0.04 2.40 2.55 1norA4 GLN 6 HG3 -0.01 -0.12 0.10 -0.04 2.39 2.32 1norA4 GLN 6 HE21 -0.17 -0.00 -0.22 -0.04 6.97 6.53 1norA4 GLN 6 HE22 -0.12 -0.11 -0.38 -0.04 7.69 7.04 1norA4 GLN 7 H -0.02 0.11 0.25 -0.55 8.47 8.27 1norA4 GLN 7 HA -0.03 0.16 0.88 -0.75 4.36 4.61 1norA4 GLN 7 HB2 0.01 0.15 0.03 -0.04 2.15 2.30 1norA4 GLN 7 HB3 -0.00 -0.07 0.12 -0.04 2.02 2.03 1norA4 GLN 7 HG2 0.00 0.07 0.46 -0.04 2.40 2.89 1norA4 GLN 7 HG3 0.04 -0.02 0.14 -0.04 2.39 2.50 1norA4 GLN 7 HE21 -0.00 0.08 0.12 -0.04 6.97 7.13 1norA4 GLN 7 HE22 -0.06 -0.14 0.08 -0.04 7.69 7.54 1norA4 SER 8 H -0.05 0.54 0.04 -0.55 8.46 8.45 1norA4 SER 8 HA -0.11 -0.17 0.59 -0.75 4.49 4.04 1norA4 SER 8 HB2 -0.05 0.11 -0.19 -0.04 3.95 3.78 1norA4 SER 8 HB3 -0.08 0.03 0.27 -0.04 3.93 4.11 1norA4 SER 9 H -0.06 0.20 0.34 -0.55 8.46 8.39 1norA4 SER 9 HA -0.08 0.19 0.74 -0.75 4.49 4.58 1norA4 SER 9 HB2 -0.06 -0.06 0.10 -0.04 3.95 3.89 1norA4 SER 9 HB3 -0.05 0.00 0.24 -0.04 3.93 4.08 1norA4 GLN 10 H -0.06 0.23 -0.18 -0.55 8.47 7.92 1norA4 GLN 10 HA -0.03 0.07 0.53 -0.75 4.36 4.17 1norA4 GLN 10 HB2 -0.03 -0.15 0.29 -0.04 2.15 2.22 1norA4 GLN 10 HB3 -0.01 0.11 0.18 -0.04 2.02 2.25 1norA4 GLN 10 HG2 -0.01 0.01 0.14 -0.04 2.40 2.50 1norA4 GLN 10 HG3 -0.02 0.01 0.13 -0.04 2.39 2.47 1norA4 GLN 10 HE21 0.00 0.03 0.05 -0.04 6.97 7.01 1norA4 GLN 10 HE22 0.00 0.03 0.06 -0.04 7.69 7.74 1norA4 PRO 11 HA -0.01 0.16 0.48 -0.51 4.44 4.55 1norA4 PRO 11 HB2 0.01 0.09 0.00 -0.04 2.28 2.34 1norA4 PRO 11 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1norA4 PRO 11 HG2 0.00 0.02 -0.00 -0.04 2.03 2.01 1norA4 PRO 11 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1norA4 PRO 11 HD2 -0.00 0.03 0.20 -0.04 3.68 3.86 1norA4 PRO 11 HD3 -0.01 0.13 0.23 -0.04 3.65 3.96 1norA4 PRO 12 HA 0.14 0.07 0.54 -0.51 4.44 4.67 1norA4 PRO 12 HB2 0.06 0.01 0.06 -0.04 2.28 2.37 1norA4 PRO 12 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 1norA4 PRO 12 HG2 0.02 0.02 0.13 -0.04 2.03 2.16 1norA4 PRO 12 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1norA4 PRO 12 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1norA4 PRO 12 HD3 -0.00 0.15 0.20 -0.04 3.65 3.96 1norA4 THR 13 H 0.22 0.24 0.29 -0.55 8.28 8.49 1norA4 THR 13 HA 0.01 0.14 0.79 -0.75 4.39 4.58 1norA4 THR 13 HB 0.03 0.06 -0.02 -0.04 4.32 4.34 1norA4 THR 13 HG23 0.02 0.00 -0.29 -0.04 1.22 0.91 1norA4 THR 14 H -0.04 0.22 0.16 -0.55 8.28 8.08 1norA4 THR 14 HA -0.12 0.26 0.81 -0.75 4.39 4.60 1norA4 THR 14 HB -0.11 -0.00 -0.12 -0.04 4.32 4.04 1norA4 THR 14 HG23 -0.26 -0.01 -0.33 -0.04 1.22 0.58 1norA4 LYS 15 H -0.06 0.55 0.25 -0.55 8.42 8.61 1norA4 LYS 15 HA -0.02 0.03 0.49 -0.75 4.32 4.06 1norA4 LYS 15 HB2 -0.01 0.02 -0.45 -0.04 1.87 1.39 1norA4 LYS 15 HB3 -0.00 0.04 -0.13 -0.04 1.79 1.65 1norA4 LYS 15 HG2 -0.00 0.05 0.04 -0.04 1.46 1.51 1norA4 LYS 15 HG3 -0.01 -0.10 0.21 -0.04 1.46 1.52 1norA4 LYS 15 HD2 -0.00 0.03 0.09 -0.04 1.69 1.77 1norA4 LYS 15 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1norA4 LYS 15 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1norA4 LYS 15 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1norA4 THR 16 H -0.01 0.13 0.16 -0.55 8.28 8.01 1norA4 THR 16 HA -0.01 0.34 0.97 -0.75 4.39 4.94 1norA4 THR 16 HB -0.00 -0.08 0.15 -0.04 4.32 4.34 1norA4 THR 16 HG23 -0.00 0.05 -0.08 -0.04 1.22 1.15 1norA4 CYS 17 H 0.00 0.63 0.38 -0.55 8.50 8.96 1norA4 CYS 17 HA 0.01 0.07 0.72 -0.75 4.58 4.63 1norA4 CYS 17 HB2 0.02 0.09 0.12 -0.04 2.97 3.16 1norA4 CYS 17 HB3 0.02 0.04 0.01 -0.04 2.97 3.01 1norA4 SER 18 H 0.02 0.11 0.17 -0.55 8.46 8.22 1norA4 SER 18 HA 0.01 0.17 0.85 -0.75 4.49 4.77 1norA4 SER 18 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1norA4 SER 18 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 1norA4 GLY 19 H 0.01 0.15 0.15 -0.55 8.43 8.20 1norA4 GLY 19 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1norA4 GLY 19 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 1norA4 GLU 20 H 0.01 0.22 -0.38 -0.55 8.60 7.90 1norA4 GLU 20 HA 0.02 0.01 0.52 -0.75 4.29 4.09 1norA4 GLU 20 HB2 0.03 0.32 -0.31 -0.04 2.09 2.09 1norA4 GLU 20 HB3 0.03 -0.05 -0.08 -0.04 1.99 1.85 1norA4 GLU 20 HG2 0.03 -0.09 0.19 -0.04 2.34 2.43 1norA4 GLU 20 HG3 0.03 0.09 0.08 -0.04 2.34 2.50 1norA4 THR 21 H 0.03 0.14 0.05 -0.55 8.28 7.95 1norA4 THR 21 HA 0.02 0.24 0.73 -0.75 4.39 4.63 1norA4 THR 21 HB 0.01 0.08 -0.09 -0.04 4.32 4.28 1norA4 THR 21 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.17 1norA4 ASN 22 H 0.04 0.19 0.05 -0.55 8.53 8.27 1norA4 ASN 22 HA 0.05 0.18 0.78 -0.75 4.76 5.01 1norA4 ASN 22 HB2 0.06 -0.17 -0.01 -0.04 2.88 2.73 1norA4 ASN 22 HB3 0.07 0.18 0.02 -0.04 2.79 3.02 1norA4 ASN 22 HD21 0.03 -0.42 -0.48 -0.04 7.03 6.12 1norA4 ASN 22 HD22 0.02 0.06 -0.20 -0.04 7.74 7.59 1norA4 CYS 23 H 0.08 0.64 0.38 -0.55 8.50 9.06 1norA4 CYS 23 HA 0.12 0.13 1.06 -0.75 4.58 5.13 1norA4 CYS 23 HB2 0.05 -0.09 0.03 -0.04 2.97 2.92 1norA4 CYS 23 HB3 0.03 0.10 0.15 -0.04 2.97 3.20 1norA4 TYR 24 H 0.03 0.71 0.37 -0.55 8.29 8.85 1norA4 TYR 24 HA 0.09 0.09 1.08 -0.75 4.56 5.06 1norA4 TYR 24 HB2 0.07 0.12 0.12 -0.04 3.06 3.34 1norA4 TYR 24 HB3 0.05 0.12 -0.07 -0.04 2.98 3.04 1norA4 TYR 24 HD2 0.07 0.09 -0.55 -0.04 7.15 6.72 1norA4 TYR 24 HE2 0.06 0.08 -0.19 -0.04 6.85 6.76 1norA4 LYS 25 H 0.30 0.73 0.41 -0.55 8.42 9.31 1norA4 LYS 25 HA 0.00 0.22 1.11 -0.75 4.32 4.90 1norA4 LYS 25 HB2 0.23 0.02 -0.04 -0.04 1.87 2.04 1norA4 LYS 25 HB3 0.04 -0.04 -0.03 -0.04 1.79 1.72 1norA4 LYS 25 HG2 0.12 -0.02 -0.14 -0.04 1.46 1.37 1norA4 LYS 25 HG3 0.35 0.00 0.14 -0.04 1.46 1.91 1norA4 LYS 25 HD2 0.11 -0.04 -0.07 -0.04 1.69 1.65 1norA4 LYS 25 HD3 -0.17 -0.00 -0.10 -0.04 1.68 1.37 1norA4 LYS 25 HE2 -0.01 0.14 0.06 -0.04 2.99 3.14 1norA4 LYS 25 HE3 -0.13 -0.02 -0.00 -0.04 2.99 2.80 1norA4 LYS 26 H 0.28 0.76 0.42 -0.55 8.42 9.32 1norA4 LYS 26 HA 0.14 0.24 0.98 -0.75 4.32 4.93 1norA4 LYS 26 HB2 0.26 -0.00 0.02 -0.04 1.87 2.11 1norA4 LYS 26 HB3 0.27 -0.01 0.00 -0.04 1.79 2.01 1norA4 LYS 26 HG2 0.32 -0.03 -0.18 -0.04 1.46 1.52 1norA4 LYS 26 HG3 0.26 0.02 0.14 -0.04 1.46 1.84 1norA4 LYS 26 HD2 0.35 -0.00 -0.12 -0.04 1.69 1.87 1norA4 LYS 26 HD3 0.34 -0.02 -0.16 -0.04 1.68 1.80 1norA4 LYS 26 HE2 0.38 -0.05 -0.13 -0.04 2.99 3.15 1norA4 LYS 26 HE3 0.37 0.04 -0.15 -0.04 2.99 3.21 1norA4 TRP 27 H -0.24 0.65 0.35 -0.55 7.97 8.19 1norA4 TRP 27 HA -0.02 0.21 0.84 -0.75 4.62 4.90 1norA4 TRP 27 HB2 -0.08 0.07 0.15 -0.04 3.23 3.32 1norA4 TRP 27 HB3 -0.04 -0.02 -0.05 -0.04 3.23 3.08 1norA4 TRP 27 HD1 0.00 -0.02 -0.15 -0.04 7.22 7.01 1norA4 TRP 27 HE1 0.02 -0.00 -0.06 -0.04 10.20 10.11 1norA4 TRP 27 HE3 0.05 -0.14 -0.55 -0.04 7.59 6.90 1norA4 TRP 27 HZ2 0.03 0.00 -0.08 -0.04 7.44 7.35 1norA4 TRP 27 HZ3 0.06 0.06 -0.31 -0.04 7.13 6.89 1norA4 TRP 27 HH2 0.04 0.01 -0.17 -0.04 7.19 7.03 1norA4 TRP 28 H -0.10 0.62 0.32 -0.55 7.97 8.26 1norA4 TRP 28 HA -0.05 0.05 0.73 -0.75 4.62 4.60 1norA4 TRP 28 HB2 -0.04 0.13 0.15 -0.04 3.23 3.43 1norA4 TRP 28 HB3 -0.07 0.04 -0.18 -0.04 3.23 2.98 1norA4 TRP 28 HD1 0.01 0.16 -0.36 -0.04 7.22 6.99 1norA4 TRP 28 HE1 0.02 -0.04 -0.09 -0.04 10.20 10.06 1norA4 TRP 28 HE3 0.02 0.01 -0.33 -0.04 7.59 7.25 1norA4 TRP 28 HZ2 0.03 -0.01 -0.05 -0.04 7.44 7.37 1norA4 TRP 28 HZ3 0.05 0.05 -0.20 -0.04 7.13 6.99 1norA4 TRP 28 HH2 0.03 0.02 -0.08 -0.04 7.19 7.12 1norA4 SER 29 H 0.17 0.17 0.21 -0.55 8.46 8.46 1norA4 SER 29 HA -0.01 0.02 0.86 -0.75 4.49 4.61 1norA4 SER 29 HB2 0.07 0.02 0.12 -0.04 3.95 4.12 1norA4 SER 29 HB3 0.05 0.14 0.19 -0.04 3.93 4.26 1norA4 ASP 30 H 0.02 0.42 0.10 -0.55 8.40 8.39 1norA4 ASP 30 HA 0.16 0.24 0.75 -0.75 4.63 5.02 1norA4 ASP 30 HB2 0.15 -0.17 0.15 -0.04 2.71 2.80 1norA4 ASP 30 HB3 0.15 0.08 -0.05 -0.04 2.70 2.85 1norA4 HIS 31 H 0.18 0.12 0.10 -0.55 8.41 8.27 1norA4 HIS 31 HA 0.04 0.10 0.38 -0.75 4.63 4.40 1norA4 HIS 31 HB2 0.04 -0.05 0.17 -0.04 3.26 3.39 1norA4 HIS 31 HB3 0.03 0.06 0.02 -0.04 3.20 3.25 1norA4 HIS 31 HD2 0.04 -0.01 0.04 -0.04 6.97 7.00 1norA4 HIS 31 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 1norA4 ARG 32 H 0.13 0.03 -0.17 -0.55 8.46 7.89 1norA4 ARG 32 HA 0.05 0.25 0.72 -0.75 4.34 4.61 1norA4 ARG 32 HB2 0.06 -0.06 0.06 -0.04 1.90 1.91 1norA4 ARG 32 HB3 0.03 0.01 0.20 -0.04 1.80 2.01 1norA4 ARG 32 HG2 0.09 0.26 -0.22 -0.04 1.67 1.76 1norA4 ARG 32 HG3 0.06 -0.04 -0.07 -0.04 1.67 1.57 1norA4 ARG 32 HD2 0.03 -0.01 0.05 -0.04 3.22 3.25 1norA4 ARG 32 HD3 0.04 0.04 0.05 -0.04 3.22 3.31 1norA4 GLY 33 H 0.03 0.36 -0.16 -0.55 8.43 8.12 1norA4 GLY 33 HA2 -0.01 0.16 0.43 -0.51 4.01 4.08 1norA4 GLY 33 HA3 -0.01 0.03 0.31 -0.51 4.01 3.82 1norA4 THR 34 H -0.08 0.26 0.12 -0.55 8.28 8.03 1norA4 THR 34 HA -0.13 0.08 0.78 -0.75 4.39 4.36 1norA4 THR 34 HB -0.06 -0.00 -0.01 -0.04 4.32 4.20 1norA4 THR 34 HG23 -0.02 0.00 -0.19 -0.04 1.22 0.97 1norA4 ILE 35 H -0.55 0.65 0.28 -0.55 8.25 8.09 1norA4 ILE 35 HA -0.41 0.10 0.90 -0.75 4.18 4.02 1norA4 ILE 35 HB -2.76 0.07 0.16 -0.04 1.89 -0.68 1norA4 ILE 35 HG12 -0.28 0.02 -0.01 -0.04 1.49 1.18 1norA4 ILE 35 HG13 -0.34 -0.00 -0.15 -0.04 1.21 0.68 1norA4 ILE 35 HG23 -1.01 0.01 -0.06 -0.04 0.93 -0.18 1norA4 ILE 35 HD13 -0.31 -0.01 -0.06 -0.04 0.88 0.45 1norA4 ILE 36 H -0.25 0.13 0.35 -0.55 8.25 7.93 1norA4 ILE 36 HA 0.04 0.29 1.10 -0.75 4.18 4.86 1norA4 ILE 36 HB -0.10 0.14 0.22 -0.04 1.89 2.11 1norA4 ILE 36 HG12 -0.13 0.01 -0.11 -0.04 1.49 1.22 1norA4 ILE 36 HG13 -0.06 0.03 -0.77 -0.04 1.21 0.37 1norA4 ILE 36 HG23 -0.05 0.00 -0.04 -0.04 0.93 0.81 1norA4 ILE 36 HD13 -0.12 0.04 -0.15 -0.04 0.88 0.62 1norA4 GLU 37 H 0.13 0.65 0.39 -0.55 8.60 9.22 1norA4 GLU 37 HA 0.02 -0.01 0.75 -0.75 4.29 4.29 1norA4 GLU 37 HB2 0.18 -0.04 -0.31 -0.04 2.09 1.87 1norA4 GLU 37 HB3 0.19 -0.00 -0.01 -0.04 1.99 2.12 1norA4 GLU 37 HG2 0.06 -0.02 0.23 -0.04 2.34 2.57 1norA4 GLU 37 HG3 0.14 -0.05 0.02 -0.04 2.34 2.41 1norA4 ARG 38 H -0.03 0.28 0.22 -0.55 8.46 8.38 1norA4 ARG 38 HA -0.24 0.22 1.12 -0.75 4.34 4.69 1norA4 ARG 38 HB2 -0.05 0.07 -0.02 -0.04 1.90 1.86 1norA4 ARG 38 HB3 -0.07 0.00 0.11 -0.04 1.80 1.80 1norA4 ARG 38 HG2 -0.08 0.06 -0.47 -0.04 1.67 1.14 1norA4 ARG 38 HG3 -0.04 -0.03 -0.07 -0.04 1.67 1.49 1norA4 ARG 38 HD2 -0.03 -0.24 -0.52 -0.04 3.22 2.39 1norA4 ARG 38 HD3 -0.10 0.16 -0.19 -0.04 3.22 3.06 1norA4 GLY 39 H -0.48 0.62 0.41 -0.55 8.43 8.43 1norA4 GLY 39 HA2 -0.07 0.15 0.49 -0.51 4.01 4.07 1norA4 GLY 39 HA3 -0.15 0.04 0.38 -0.51 4.01 3.77 1norA4 CYS 40 H 0.07 0.10 0.20 -0.55 8.50 8.32 1norA4 CYS 40 HA 0.10 0.20 0.98 -0.75 4.58 5.11 1norA4 CYS 40 HB2 0.08 -0.03 0.11 -0.04 2.97 3.08 1norA4 CYS 40 HB3 0.07 -0.00 0.23 -0.04 2.97 3.23 1norA4 GLY 41 H 0.12 0.40 0.14 -0.55 8.43 8.54 1norA4 GLY 41 HA2 0.07 -0.01 0.27 -0.51 4.01 3.83 1norA4 GLY 41 HA3 0.09 0.10 0.51 -0.51 4.01 4.20 1norA4 CYS 42 H -0.05 0.14 -0.05 -0.55 8.50 7.99 1norA4 CYS 42 HA -0.13 0.16 0.50 -0.75 4.58 4.36 1norA4 CYS 42 HB2 0.03 0.04 -0.21 -0.04 2.97 2.80 1norA4 CYS 42 HB3 -0.02 -0.06 0.03 -0.04 2.97 2.89 1norA4 PRO 43 HA -0.19 0.08 0.43 -0.51 4.44 4.25 1norA4 PRO 43 HB2 -0.23 0.12 -0.04 -0.04 2.28 2.09 1norA4 PRO 43 HB3 -0.30 0.01 0.03 -0.04 2.02 1.72 1norA4 PRO 43 HG2 -0.65 0.06 -0.16 -0.04 2.03 1.24 1norA4 PRO 43 HG3 -1.58 0.06 -0.11 -0.04 2.03 0.36 1norA4 PRO 43 HD2 -0.68 0.10 -0.04 -0.04 3.68 3.02 1norA4 PRO 43 HD3 -1.52 0.17 -0.21 -0.04 3.65 2.06 1norA4 LYS 44 H -0.11 0.09 0.10 -0.55 8.42 7.94 1norA4 LYS 44 HA -0.07 0.10 0.58 -0.75 4.32 4.18 1norA4 LYS 44 HB2 -0.06 -0.01 0.06 -0.04 1.87 1.82 1norA4 LYS 44 HB3 -0.06 -0.01 -0.00 -0.04 1.79 1.68 1norA4 LYS 44 HG2 -0.05 0.10 -0.13 -0.04 1.46 1.34 1norA4 LYS 44 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.41 1norA4 LYS 44 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 1norA4 LYS 44 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1norA4 LYS 44 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 1norA4 LYS 44 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1norA4 VAL 45 H -0.05 0.13 0.11 -0.55 8.24 7.87 1norA4 VAL 45 HA -0.07 0.07 0.57 -0.75 4.13 3.94 1norA4 VAL 45 HB -0.06 0.08 0.05 -0.04 2.12 2.15 1norA4 VAL 45 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.84 1norA4 VAL 45 HG23 -0.03 -0.02 0.12 -0.04 0.95 0.97 1norA4 LYS 46 H -0.08 0.17 0.17 -0.55 8.42 8.12 1norA4 LYS 46 HA -0.06 0.14 0.73 -0.75 4.32 4.37 1norA4 LYS 46 HB2 -0.09 -0.02 0.06 -0.04 1.87 1.78 1norA4 LYS 46 HB3 -0.08 0.08 0.06 -0.04 1.79 1.80 1norA4 LYS 46 HG2 -0.06 0.01 -0.08 -0.04 1.46 1.30 1norA4 LYS 46 HG3 -0.07 0.05 -0.16 -0.04 1.46 1.24 1norA4 LYS 46 HD2 -0.08 -0.02 -0.03 -0.04 1.69 1.53 1norA4 LYS 46 HD3 -0.08 0.02 0.00 -0.04 1.68 1.59 1norA4 LYS 46 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1norA4 LYS 46 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.85 1norA4 PRO 47 HA -0.06 0.11 0.54 -0.51 4.44 4.53 1norA4 PRO 47 HB2 -0.04 0.03 0.01 -0.04 2.28 2.23 1norA4 PRO 47 HB3 -0.04 0.04 0.11 -0.04 2.02 2.08 1norA4 PRO 47 HG2 -0.05 0.02 0.10 -0.04 2.03 2.07 1norA4 PRO 47 HG3 -0.04 0.04 0.10 -0.04 2.03 2.09 1norA4 PRO 47 HD2 -0.06 0.08 0.22 -0.04 3.68 3.88 1norA4 PRO 47 HD3 -0.05 0.18 0.25 -0.04 3.65 3.98 1norA4 GLY 48 H -0.05 0.16 0.14 -0.55 8.43 8.13 1norA4 GLY 48 HA2 -0.04 -0.01 0.38 -0.51 4.01 3.84 1norA4 GLY 48 HA3 -0.06 0.15 0.63 -0.51 4.01 4.22 1norA4 VAL 49 H -0.09 0.22 -0.87 -0.55 8.24 6.95 1norA4 VAL 49 HA -0.04 0.12 0.93 -0.75 4.13 4.38 1norA4 VAL 49 HB -0.13 -0.00 -0.07 -0.04 2.12 1.88 1norA4 VAL 49 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.76 1norA4 VAL 49 HG23 -0.22 0.00 -0.16 -0.04 0.95 0.53 1norA4 ASN 50 H -0.26 0.45 0.38 -0.55 8.53 8.55 1norA4 ASN 50 HA -0.47 0.08 0.72 -0.75 4.76 4.33 1norA4 ASN 50 HB2 -2.30 0.03 0.23 -0.04 2.88 0.80 1norA4 ASN 50 HB3 -1.94 -0.02 0.03 -0.04 2.79 0.83 1norA4 ASN 50 HD21 -0.58 -0.02 -0.30 -0.04 7.03 6.09 1norA4 ASN 50 HD22 0.00 -0.07 -0.00 -0.04 7.74 7.63 1norA4 LEU 51 H -0.38 0.24 0.24 -0.55 8.37 7.92 1norA4 LEU 51 HA -0.13 0.28 0.96 -0.75 4.35 4.71 1norA4 LEU 51 HB2 -0.07 0.05 -0.16 -0.04 1.64 1.41 1norA4 LEU 51 HB3 -0.10 -0.07 0.00 -0.04 1.64 1.43 1norA4 LEU 51 HG 0.01 -0.03 -0.38 -0.04 1.64 1.19 1norA4 LEU 51 HD13 0.17 0.05 -0.10 -0.04 0.93 1.02 1norA4 LEU 51 HD23 -0.09 -0.01 -0.65 -0.04 0.89 0.10 1norA4 ASN 52 H 0.24 0.81 0.38 -0.55 8.53 9.42 1norA4 ASN 52 HA 0.13 0.12 0.90 -0.75 4.76 5.16 1norA4 ASN 52 HB2 0.50 -0.02 -0.13 -0.04 2.88 3.19 1norA4 ASN 52 HB3 0.36 -0.04 0.03 -0.04 2.79 3.10 1norA4 ASN 52 HD21 0.21 -0.02 -0.05 -0.04 7.03 7.14 1norA4 ASN 52 HD22 0.12 -0.01 -0.01 -0.04 7.74 7.81 1norA4 CYS 53 H 0.11 0.18 0.23 -0.55 8.50 8.47 1norA4 CYS 53 HA 0.19 0.20 1.08 -0.75 4.58 5.29 1norA4 CYS 53 HB2 0.06 -0.04 0.09 -0.04 2.97 3.04 1norA4 CYS 53 HB3 0.07 0.03 0.03 -0.04 2.97 3.07 1norA4 CYS 54 H 0.12 0.66 0.43 -0.55 8.50 9.16 1norA4 CYS 54 HA 0.06 0.08 0.67 -0.75 4.58 4.64 1norA4 CYS 54 HB2 0.05 -0.21 0.12 -0.04 2.97 2.89 1norA4 CYS 54 HB3 0.07 0.11 0.03 -0.04 2.97 3.13 1norA4 ARG 55 H 0.04 0.16 0.17 -0.55 8.46 8.29 1norA4 ARG 55 HA 0.04 0.18 0.98 -0.75 4.34 4.79 1norA4 ARG 55 HB2 0.03 -0.02 0.12 -0.04 1.90 1.98 1norA4 ARG 55 HB3 0.02 0.08 0.26 -0.04 1.80 2.13 1norA4 ARG 55 HG2 0.04 0.07 -0.02 -0.04 1.67 1.72 1norA4 ARG 55 HG3 0.03 -0.06 -0.14 -0.04 1.67 1.46 1norA4 ARG 55 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1norA4 ARG 55 HD3 0.02 -0.01 0.05 -0.04 3.22 3.24 1norA4 THR 56 H 0.04 0.05 -0.08 -0.55 8.28 7.73 1norA4 THR 56 HA 0.02 0.17 0.86 -0.75 4.39 4.69 1norA4 THR 56 HB 0.02 0.15 -0.04 -0.04 4.32 4.40 1norA4 THR 56 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.17 1norA4 ASP 57 H 0.01 0.13 0.13 -0.55 8.40 8.12 1norA4 ASP 57 HA -0.00 0.10 0.41 -0.75 4.63 4.39 1norA4 ASP 57 HB2 -0.00 -0.00 0.16 -0.04 2.71 2.82 1norA4 ASP 57 HB3 -0.02 0.03 -0.02 -0.04 2.70 2.65 1norA4 ARG 58 H -0.03 0.60 0.31 -0.55 8.46 8.79 1norA4 ARG 58 HA -0.03 -0.04 0.26 -0.75 4.34 3.77 1norA4 ARG 58 HB2 -0.13 -0.03 -0.19 -0.04 1.90 1.51 1norA4 ARG 58 HB3 -0.02 0.13 -0.08 -0.04 1.80 1.79 1norA4 ARG 58 HG2 0.18 0.00 -0.03 -0.04 1.67 1.78 1norA4 ARG 58 HG3 -0.93 -0.01 -0.10 -0.04 1.67 0.59 1norA4 ARG 58 HD2 -0.07 0.01 -0.11 -0.04 3.22 3.01 1norA4 ARG 58 HD3 0.13 -0.00 -0.07 -0.04 3.22 3.23 1norA4 CYS 59 H 0.03 0.30 -0.54 -0.55 8.50 7.74 1norA4 CYS 59 HA 0.03 0.10 0.29 -0.75 4.58 4.25 1norA4 CYS 59 HB2 0.04 -0.05 0.00 -0.04 2.97 2.92 1norA4 CYS 59 HB3 0.03 -0.05 -0.10 -0.04 2.97 2.82 1norA4 ASN 60 H 0.07 -0.02 -0.38 -0.55 8.53 7.66 1norA4 ASN 60 HA 0.01 0.17 0.53 -0.75 4.76 4.71 1norA4 ASN 60 HB2 -0.03 0.03 -0.00 -0.04 2.88 2.83 1norA4 ASN 60 HB3 0.01 0.01 -0.30 -0.04 2.79 2.46 1norA4 ASN 60 HD21 -0.11 0.28 0.26 -0.04 7.03 7.43 1norA4 ASN 60 HD22 -0.00 -0.10 0.05 -0.04 7.74 7.64 1norA4 ASN 61 H -0.06 0.40 -0.17 -0.55 8.53 8.15 1norA4 ASN 61 HA -0.51 0.19 0.51 -0.75 4.76 4.19 1norA4 ASN 61 HB2 0.08 0.04 -0.23 -0.04 2.88 2.73 1norA4 ASN 61 HB3 -0.01 0.08 -0.11 -0.04 2.79 2.71 1norA4 ASN 61 HD21 0.07 0.04 -0.05 -0.04 7.03 7.05 1norA4 ASN 61 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.62