============================================================================= 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 -7.125 -3.451 -3.479 -99.200 -91.000 TYR 24 0.840 1.236 3.115 3.762 -99.200 -91.000 TRP 27 1.040 6.142 0.056 -6.352 -99.200 -91.000 TRP6 27 1.020 4.651 1.777 -5.782 -99.200 -91.000 TRP 28 1.040 11.973 -3.369 -1.279 -99.200 -91.000 TRP6 28 1.020 10.374 -3.547 0.431 -99.200 -91.000 HIS 31 0.900 21.160 -9.071 -5.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1norA1 LEU 1 HA -0.01 -0.11 0.22 -0.75 4.35 3.70 1norA1 LEU 1 HB2 0.00 0.03 0.06 -0.04 1.64 1.70 1norA1 LEU 1 HB3 0.00 -0.00 -0.00 -0.04 1.64 1.60 1norA1 LEU 1 HG -0.00 -0.06 -0.08 -0.04 1.64 1.45 1norA1 LEU 1 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1norA1 LEU 1 HD23 0.01 -0.01 -0.47 -0.04 0.89 0.37 1norA1 GLU 2 H -0.03 0.09 0.09 -0.55 8.60 8.21 1norA1 GLU 2 HA -0.04 0.44 0.91 -0.75 4.29 4.85 1norA1 GLU 2 HB2 -0.04 0.01 -0.03 -0.04 2.09 1.99 1norA1 GLU 2 HB3 -0.06 -0.05 0.10 -0.04 1.99 1.95 1norA1 GLU 2 HG2 -0.10 -0.04 -0.21 -0.04 2.34 1.94 1norA1 GLU 2 HG3 -0.07 0.05 -0.13 -0.04 2.34 2.15 1norA1 CYS 3 H -0.06 0.75 0.39 -0.55 8.50 9.04 1norA1 CYS 3 HA -0.12 -0.12 0.96 -0.75 4.58 4.55 1norA1 CYS 3 HB2 -0.03 0.12 -0.02 -0.04 2.97 3.01 1norA1 CYS 3 HB3 -0.02 0.03 0.12 -0.04 2.97 3.06 1norA1 HIS 4 H -0.01 0.02 0.13 -0.55 8.41 8.00 1norA1 HIS 4 HA -0.03 0.24 0.75 -0.75 4.63 4.83 1norA1 HIS 4 HB2 -0.04 0.42 0.12 -0.04 3.26 3.72 1norA1 HIS 4 HB3 -0.04 -0.04 0.13 -0.04 3.20 3.20 1norA1 HIS 4 HD2 -0.03 0.03 -0.13 -0.04 6.97 6.80 1norA1 HIS 4 HE1 -0.03 0.06 -0.06 -0.04 7.75 7.68 1norA1 ASN 5 H 0.10 0.27 0.33 -0.55 8.53 8.67 1norA1 ASN 5 HA 0.00 0.20 0.80 -0.75 4.76 5.01 1norA1 ASN 5 HB2 0.01 -0.03 -0.21 -0.04 2.88 2.61 1norA1 ASN 5 HB3 0.01 -0.04 -0.15 -0.04 2.79 2.58 1norA1 ASN 5 HD21 0.00 -0.03 -0.09 -0.04 7.03 6.87 1norA1 ASN 5 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.62 1norA1 GLN 6 H 0.04 -0.03 0.24 -0.55 8.47 8.17 1norA1 GLN 6 HA -0.00 -0.02 0.40 -0.75 4.36 3.99 1norA1 GLN 6 HB2 -0.03 -0.08 -0.07 -0.04 2.15 1.92 1norA1 GLN 6 HB3 -0.00 0.10 0.18 -0.04 2.02 2.26 1norA1 GLN 6 HG2 0.04 -0.25 0.30 -0.04 2.40 2.44 1norA1 GLN 6 HG3 -0.03 -0.06 -0.02 -0.04 2.39 2.24 1norA1 GLN 6 HE21 -0.19 -0.10 -0.00 -0.04 6.97 6.64 1norA1 GLN 6 HE22 -0.19 0.00 -0.19 -0.04 7.69 7.26 1norA1 GLN 7 H -0.02 0.11 0.28 -0.55 8.47 8.29 1norA1 GLN 7 HA -0.03 0.15 0.70 -0.75 4.36 4.43 1norA1 GLN 7 HB2 -0.00 0.27 0.41 -0.04 2.15 2.79 1norA1 GLN 7 HB3 0.00 0.13 0.04 -0.04 2.02 2.15 1norA1 GLN 7 HG2 -0.00 -0.03 0.10 -0.04 2.40 2.42 1norA1 GLN 7 HG3 -0.02 -0.08 -0.08 -0.04 2.39 2.17 1norA1 GLN 7 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 1norA1 GLN 7 HE22 0.03 -0.01 0.02 -0.04 7.69 7.68 1norA1 SER 8 H -0.06 0.38 0.06 -0.55 8.46 8.30 1norA1 SER 8 HA -0.11 -0.11 0.58 -0.75 4.49 4.09 1norA1 SER 8 HB2 -0.05 0.16 -0.11 -0.04 3.95 3.91 1norA1 SER 8 HB3 -0.07 0.03 0.26 -0.04 3.93 4.11 1norA1 SER 9 H -0.05 0.25 0.37 -0.55 8.46 8.47 1norA1 SER 9 HA -0.07 0.18 0.66 -0.75 4.49 4.50 1norA1 SER 9 HB2 -0.05 0.00 0.21 -0.04 3.95 4.07 1norA1 SER 9 HB3 -0.06 0.04 -0.03 -0.04 3.93 3.84 1norA1 GLN 10 H -0.05 0.24 -0.09 -0.55 8.47 8.03 1norA1 GLN 10 HA -0.03 0.07 0.53 -0.75 4.36 4.18 1norA1 GLN 10 HB2 -0.03 -0.13 0.32 -0.04 2.15 2.27 1norA1 GLN 10 HB3 -0.02 0.09 0.19 -0.04 2.02 2.25 1norA1 GLN 10 HG2 -0.01 -0.00 0.15 -0.04 2.40 2.50 1norA1 GLN 10 HG3 -0.02 0.02 0.15 -0.04 2.39 2.50 1norA1 GLN 10 HE21 -0.00 0.01 0.07 -0.04 6.97 7.00 1norA1 GLN 10 HE22 -0.00 0.01 0.06 -0.04 7.69 7.72 1norA1 PRO 11 HA -0.03 0.17 0.47 -0.51 4.44 4.54 1norA1 PRO 11 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 1norA1 PRO 11 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 1norA1 PRO 11 HG2 -0.00 0.01 0.02 -0.04 2.03 2.01 1norA1 PRO 11 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1norA1 PRO 11 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 1norA1 PRO 11 HD3 -0.02 0.14 0.25 -0.04 3.65 3.98 1norA1 PRO 12 HA 0.02 0.10 0.50 -0.51 4.44 4.55 1norA1 PRO 12 HB2 0.07 0.01 0.14 -0.04 2.28 2.46 1norA1 PRO 12 HB3 0.00 0.04 0.07 -0.04 2.02 2.10 1norA1 PRO 12 HG2 0.01 0.02 0.12 -0.04 2.03 2.13 1norA1 PRO 12 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1norA1 PRO 12 HD2 -0.00 0.08 0.13 -0.04 3.68 3.85 1norA1 PRO 12 HD3 -0.02 0.15 0.19 -0.04 3.65 3.93 1norA1 THR 13 H 0.08 0.36 0.31 -0.55 8.28 8.48 1norA1 THR 13 HA 0.03 0.18 0.89 -0.75 4.39 4.74 1norA1 THR 13 HB 0.02 0.09 0.02 -0.04 4.32 4.41 1norA1 THR 13 HG23 0.01 -0.00 -0.17 -0.04 1.22 1.02 1norA1 THR 14 H -0.00 0.19 0.18 -0.55 8.28 8.10 1norA1 THR 14 HA -0.06 0.30 0.92 -0.75 4.39 4.79 1norA1 THR 14 HB -0.08 -0.01 -0.12 -0.04 4.32 4.06 1norA1 THR 14 HG23 -0.28 -0.02 -0.41 -0.04 1.22 0.47 1norA1 LYS 15 H -0.06 0.56 0.31 -0.55 8.42 8.67 1norA1 LYS 15 HA -0.02 0.03 0.55 -0.75 4.32 4.13 1norA1 LYS 15 HB2 -0.01 -0.01 -0.31 -0.04 1.87 1.50 1norA1 LYS 15 HB3 -0.01 0.07 -0.07 -0.04 1.79 1.74 1norA1 LYS 15 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 1norA1 LYS 15 HG3 -0.01 0.03 0.30 -0.04 1.46 1.74 1norA1 LYS 15 HD2 -0.00 -0.08 -0.32 -0.04 1.69 1.24 1norA1 LYS 15 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 1norA1 LYS 15 HE2 -0.00 -0.01 0.12 -0.04 2.99 3.06 1norA1 LYS 15 HE3 -0.00 -0.09 0.03 -0.04 2.99 2.89 1norA1 THR 16 H -0.01 0.11 0.16 -0.55 8.28 7.99 1norA1 THR 16 HA -0.02 0.35 0.80 -0.75 4.39 4.77 1norA1 THR 16 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 1norA1 THR 16 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.08 1norA1 CYS 17 H -0.01 0.78 0.37 -0.55 8.50 9.09 1norA1 CYS 17 HA 0.01 0.07 0.88 -0.75 4.58 4.78 1norA1 CYS 17 HB2 0.01 0.18 0.16 -0.04 2.97 3.27 1norA1 CYS 17 HB3 0.02 -0.11 0.12 -0.04 2.97 2.96 1norA1 SER 18 H 0.01 0.15 0.22 -0.55 8.46 8.29 1norA1 SER 18 HA 0.01 0.21 0.93 -0.75 4.49 4.88 1norA1 SER 18 HB2 0.01 -0.00 0.13 -0.04 3.95 4.04 1norA1 SER 18 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.87 1norA1 GLY 19 H 0.01 0.22 0.05 -0.55 8.43 8.17 1norA1 GLY 19 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 1norA1 GLY 19 HA3 0.01 0.11 0.54 -0.51 4.01 4.16 1norA1 GLU 20 H 0.02 0.47 -0.68 -0.55 8.60 7.86 1norA1 GLU 20 HA 0.02 0.04 0.61 -0.75 4.29 4.21 1norA1 GLU 20 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 1norA1 GLU 20 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 1norA1 GLU 20 HG2 0.06 0.01 -0.06 -0.04 2.34 2.31 1norA1 GLU 20 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.32 1norA1 THR 21 H 0.02 0.16 0.12 -0.55 8.28 8.04 1norA1 THR 21 HA 0.02 0.25 0.79 -0.75 4.39 4.70 1norA1 THR 21 HB 0.01 0.04 -0.06 -0.04 4.32 4.27 1norA1 THR 21 HG23 0.02 -0.01 0.06 -0.04 1.22 1.25 1norA1 ASN 22 H 0.04 0.17 -0.24 -0.55 8.53 7.95 1norA1 ASN 22 HA 0.05 0.18 0.80 -0.75 4.76 5.03 1norA1 ASN 22 HB2 0.06 -0.16 -0.06 -0.04 2.88 2.69 1norA1 ASN 22 HB3 0.07 0.17 0.05 -0.04 2.79 3.05 1norA1 ASN 22 HD21 0.03 -0.34 -0.46 -0.04 7.03 6.22 1norA1 ASN 22 HD22 0.02 0.06 -0.20 -0.04 7.74 7.59 1norA1 CYS 23 H 0.08 0.67 0.42 -0.55 8.50 9.12 1norA1 CYS 23 HA 0.11 0.04 0.98 -0.75 4.58 4.95 1norA1 CYS 23 HB2 0.03 -0.12 -0.02 -0.04 2.97 2.82 1norA1 CYS 23 HB3 -0.01 0.20 0.15 -0.04 2.97 3.27 1norA1 TYR 24 H -0.11 0.67 0.35 -0.55 8.29 8.65 1norA1 TYR 24 HA 0.09 0.19 1.04 -0.75 4.56 5.12 1norA1 TYR 24 HB2 0.08 0.03 -0.01 -0.04 3.06 3.12 1norA1 TYR 24 HB3 0.06 0.07 -0.15 -0.04 2.98 2.93 1norA1 TYR 24 HD2 0.07 0.07 -0.65 -0.04 7.15 6.60 1norA1 TYR 24 HE2 0.06 0.14 -0.25 -0.04 6.85 6.76 1norA1 LYS 25 H 0.32 0.68 0.40 -0.55 8.42 9.27 1norA1 LYS 25 HA 0.09 0.21 1.08 -0.75 4.32 4.95 1norA1 LYS 25 HB2 0.18 0.08 -0.08 -0.04 1.87 2.00 1norA1 LYS 25 HB3 0.06 -0.05 -0.14 -0.04 1.79 1.62 1norA1 LYS 25 HG2 0.20 0.01 0.07 -0.04 1.46 1.70 1norA1 LYS 25 HG3 0.42 -0.06 0.05 -0.04 1.46 1.83 1norA1 LYS 25 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.61 1norA1 LYS 25 HD3 0.04 0.29 0.15 -0.04 1.68 2.12 1norA1 LYS 25 HE2 -0.40 0.04 -0.07 -0.04 2.99 2.52 1norA1 LYS 25 HE3 -0.11 -0.02 0.00 -0.04 2.99 2.83 1norA1 LYS 26 H 0.32 0.86 0.43 -0.55 8.42 9.48 1norA1 LYS 26 HA 0.19 0.25 1.08 -0.75 4.32 5.09 1norA1 LYS 26 HB2 0.28 -0.01 0.02 -0.04 1.87 2.12 1norA1 LYS 26 HB3 0.22 -0.05 0.05 -0.04 1.79 1.97 1norA1 LYS 26 HG2 0.52 -0.07 -0.18 -0.04 1.46 1.69 1norA1 LYS 26 HG3 0.31 0.19 0.15 -0.04 1.46 2.07 1norA1 LYS 26 HD2 0.36 -0.02 -0.14 -0.04 1.69 1.85 1norA1 LYS 26 HD3 0.32 -0.02 -0.11 -0.04 1.68 1.83 1norA1 LYS 26 HE2 0.12 0.02 -0.11 -0.04 2.99 2.98 1norA1 LYS 26 HE3 0.28 -0.01 -0.17 -0.04 2.99 3.05 1norA1 TRP 27 H -0.20 0.60 0.35 -0.55 7.97 8.17 1norA1 TRP 27 HA 0.00 0.24 0.91 -0.75 4.62 5.02 1norA1 TRP 27 HB2 -0.06 0.02 0.09 -0.04 3.23 3.24 1norA1 TRP 27 HB3 -0.01 0.01 -0.09 -0.04 3.23 3.09 1norA1 TRP 27 HD1 0.01 -0.02 -0.16 -0.04 7.22 7.01 1norA1 TRP 27 HE1 0.03 -0.01 -0.07 -0.04 10.20 10.11 1norA1 TRP 27 HE3 0.07 -0.14 -0.65 -0.04 7.59 6.83 1norA1 TRP 27 HZ2 0.03 -0.01 -0.07 -0.04 7.44 7.35 1norA1 TRP 27 HZ3 0.07 0.18 -0.23 -0.04 7.13 7.10 1norA1 TRP 27 HH2 0.04 0.00 -0.15 -0.04 7.19 7.05 1norA1 TRP 28 H -0.09 0.69 0.35 -0.55 7.97 8.37 1norA1 TRP 28 HA -0.04 0.04 0.70 -0.75 4.62 4.57 1norA1 TRP 28 HB2 -0.04 0.15 0.20 -0.04 3.23 3.50 1norA1 TRP 28 HB3 -0.07 0.00 -0.13 -0.04 3.23 2.99 1norA1 TRP 28 HD1 0.02 0.20 -0.32 -0.04 7.22 7.09 1norA1 TRP 28 HE1 0.03 -0.04 -0.09 -0.04 10.20 10.05 1norA1 TRP 28 HE3 0.02 -0.01 -0.30 -0.04 7.59 7.26 1norA1 TRP 28 HZ2 0.03 -0.02 -0.05 -0.04 7.44 7.36 1norA1 TRP 28 HZ3 0.06 0.04 -0.18 -0.04 7.13 7.01 1norA1 TRP 28 HH2 0.04 0.01 -0.09 -0.04 7.19 7.10 1norA1 SER 29 H 0.19 0.15 0.22 -0.55 8.46 8.48 1norA1 SER 29 HA 0.00 0.04 0.93 -0.75 4.49 4.71 1norA1 SER 29 HB2 0.09 0.02 0.10 -0.04 3.95 4.12 1norA1 SER 29 HB3 0.06 0.12 0.19 -0.04 3.93 4.26 1norA1 ASP 30 H 0.05 0.64 0.22 -0.55 8.40 8.76 1norA1 ASP 30 HA 0.21 0.24 0.83 -0.75 4.63 5.16 1norA1 ASP 30 HB2 0.17 -0.19 0.16 -0.04 2.71 2.81 1norA1 ASP 30 HB3 0.18 0.08 -0.08 -0.04 2.70 2.83 1norA1 HIS 31 H 0.26 0.11 0.10 -0.55 8.41 8.34 1norA1 HIS 31 HA 0.04 0.10 0.39 -0.75 4.63 4.40 1norA1 HIS 31 HB2 0.04 -0.05 0.18 -0.04 3.26 3.38 1norA1 HIS 31 HB3 0.02 0.06 0.04 -0.04 3.20 3.28 1norA1 HIS 31 HD2 0.05 -0.02 0.04 -0.04 6.97 6.99 1norA1 HIS 31 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 1norA1 ARG 32 H 0.14 0.05 -0.12 -0.55 8.46 7.97 1norA1 ARG 32 HA 0.04 0.26 0.80 -0.75 4.34 4.69 1norA1 ARG 32 HB2 0.07 -0.06 0.07 -0.04 1.90 1.93 1norA1 ARG 32 HB3 0.03 0.01 0.22 -0.04 1.80 2.02 1norA1 ARG 32 HG2 0.03 0.19 0.05 -0.04 1.67 1.89 1norA1 ARG 32 HG3 0.05 -0.04 -0.09 -0.04 1.67 1.55 1norA1 ARG 32 HD2 0.02 -0.01 0.04 -0.04 3.22 3.23 1norA1 ARG 32 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 1norA1 GLY 33 H 0.04 0.38 -0.20 -0.55 8.43 8.11 1norA1 GLY 33 HA2 -0.01 0.14 0.39 -0.51 4.01 4.02 1norA1 GLY 33 HA3 -0.01 0.04 0.30 -0.51 4.01 3.84 1norA1 THR 34 H -0.07 0.25 0.11 -0.55 8.28 8.02 1norA1 THR 34 HA -0.13 0.11 0.83 -0.75 4.39 4.44 1norA1 THR 34 HB -0.05 -0.00 0.00 -0.04 4.32 4.23 1norA1 THR 34 HG23 0.00 0.00 -0.23 -0.04 1.22 0.96 1norA1 ILE 35 H -0.58 0.66 0.31 -0.55 8.25 8.09 1norA1 ILE 35 HA -0.37 0.08 0.86 -0.75 4.18 3.99 1norA1 ILE 35 HB -2.37 0.07 0.16 -0.04 1.89 -0.29 1norA1 ILE 35 HG12 -0.22 0.02 -0.01 -0.04 1.49 1.23 1norA1 ILE 35 HG13 -0.29 -0.02 -0.15 -0.04 1.21 0.71 1norA1 ILE 35 HG23 -0.82 0.00 -0.11 -0.04 0.93 -0.03 1norA1 ILE 35 HD13 -0.16 -0.00 -0.07 -0.04 0.88 0.61 1norA1 ILE 36 H -0.22 0.15 0.36 -0.55 8.25 7.99 1norA1 ILE 36 HA 0.04 0.30 1.12 -0.75 4.18 4.89 1norA1 ILE 36 HB -0.08 -0.01 0.23 -0.04 1.89 1.98 1norA1 ILE 36 HG12 -0.09 0.02 -0.10 -0.04 1.49 1.29 1norA1 ILE 36 HG13 -0.01 0.03 -0.67 -0.04 1.21 0.53 1norA1 ILE 36 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.82 1norA1 ILE 36 HD13 -0.10 0.08 -0.06 -0.04 0.88 0.76 1norA1 GLU 37 H 0.15 0.79 0.41 -0.55 8.60 9.41 1norA1 GLU 37 HA 0.03 0.04 0.78 -0.75 4.29 4.38 1norA1 GLU 37 HB2 0.10 0.01 -0.09 -0.04 2.09 2.07 1norA1 GLU 37 HB3 0.22 -0.01 -0.01 -0.04 1.99 2.15 1norA1 GLU 37 HG2 0.13 -0.07 -0.03 -0.04 2.34 2.33 1norA1 GLU 37 HG3 0.08 0.07 -0.22 -0.04 2.34 2.23 1norA1 ARG 38 H -0.01 0.30 0.23 -0.55 8.46 8.42 1norA1 ARG 38 HA -0.17 0.17 1.06 -0.75 4.34 4.64 1norA1 ARG 38 HB2 -0.03 0.08 -0.08 -0.04 1.90 1.83 1norA1 ARG 38 HB3 -0.08 0.02 0.12 -0.04 1.80 1.82 1norA1 ARG 38 HG2 -0.02 0.00 -0.55 -0.04 1.67 1.06 1norA1 ARG 38 HG3 0.02 -0.08 -0.02 -0.04 1.67 1.55 1norA1 ARG 38 HD2 -0.01 -0.28 -0.44 -0.04 3.22 2.46 1norA1 ARG 38 HD3 -0.05 0.07 -0.22 -0.04 3.22 2.98 1norA1 GLY 39 H -0.43 0.55 0.40 -0.55 8.43 8.40 1norA1 GLY 39 HA2 -0.11 0.10 0.45 -0.51 4.01 3.94 1norA1 GLY 39 HA3 -0.23 0.04 0.43 -0.51 4.01 3.75 1norA1 CYS 40 H -0.00 0.11 0.21 -0.55 8.50 8.27 1norA1 CYS 40 HA 0.05 0.17 1.02 -0.75 4.58 5.07 1norA1 CYS 40 HB2 0.04 -0.06 0.17 -0.04 2.97 3.07 1norA1 CYS 40 HB3 0.06 -0.04 0.09 -0.04 2.97 3.04 1norA1 GLY 41 H 0.13 0.70 0.04 -0.55 8.43 8.75 1norA1 GLY 41 HA2 0.10 -0.03 0.21 -0.51 4.01 3.78 1norA1 GLY 41 HA3 0.15 0.14 0.70 -0.51 4.01 4.49 1norA1 CYS 42 H -0.02 0.13 -0.09 -0.55 8.50 7.98 1norA1 CYS 42 HA -0.15 0.13 0.40 -0.75 4.58 4.21 1norA1 CYS 42 HB2 0.05 0.08 -0.21 -0.04 2.97 2.86 1norA1 CYS 42 HB3 -0.01 -0.06 0.00 -0.04 2.97 2.86 1norA1 PRO 43 HA -0.17 0.08 0.44 -0.51 4.44 4.29 1norA1 PRO 43 HB2 -0.22 0.11 -0.01 -0.04 2.28 2.12 1norA1 PRO 43 HB3 -0.24 0.01 0.03 -0.04 2.02 1.78 1norA1 PRO 43 HG2 -0.61 0.06 -0.17 -0.04 2.03 1.27 1norA1 PRO 43 HG3 -1.16 0.06 -0.12 -0.04 2.03 0.78 1norA1 PRO 43 HD2 -0.83 0.10 -0.08 -0.04 3.68 2.84 1norA1 PRO 43 HD3 -1.68 0.14 -0.21 -0.04 3.65 1.86 1norA1 LYS 44 H -0.11 0.09 0.09 -0.55 8.42 7.93 1norA1 LYS 44 HA -0.07 0.10 0.55 -0.75 4.32 4.15 1norA1 LYS 44 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.82 1norA1 LYS 44 HB3 -0.06 0.04 -0.12 -0.04 1.79 1.61 1norA1 LYS 44 HG2 -0.05 0.01 0.04 -0.04 1.46 1.43 1norA1 LYS 44 HG3 -0.04 -0.01 -0.02 -0.04 1.46 1.35 1norA1 LYS 44 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.57 1norA1 LYS 44 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.54 1norA1 LYS 44 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1norA1 LYS 44 HE3 -0.04 0.01 0.01 -0.04 2.99 2.94 1norA1 VAL 45 H -0.06 0.13 0.10 -0.55 8.24 7.87 1norA1 VAL 45 HA -0.07 0.07 0.55 -0.75 4.13 3.93 1norA1 VAL 45 HB -0.05 0.02 0.03 -0.04 2.12 2.09 1norA1 VAL 45 HG13 -0.04 -0.01 0.11 -0.04 0.97 0.99 1norA1 VAL 45 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.77 1norA1 LYS 46 H -0.08 0.18 0.17 -0.55 8.42 8.13 1norA1 LYS 46 HA -0.06 0.16 0.75 -0.75 4.32 4.40 1norA1 LYS 46 HB2 -0.08 -0.02 0.03 -0.04 1.87 1.76 1norA1 LYS 46 HB3 -0.09 0.02 0.04 -0.04 1.79 1.72 1norA1 LYS 46 HG2 -0.12 -0.14 -0.36 -0.04 1.46 0.80 1norA1 LYS 46 HG3 -0.09 0.17 -0.10 -0.04 1.46 1.40 1norA1 LYS 46 HD2 -0.11 -0.03 -0.04 -0.04 1.69 1.47 1norA1 LYS 46 HD3 -0.16 -0.04 -0.08 -0.04 1.68 1.36 1norA1 LYS 46 HE2 -0.11 0.16 -0.01 -0.04 2.99 2.99 1norA1 LYS 46 HE3 -0.11 -0.05 -0.03 -0.04 2.99 2.75 1norA1 PRO 47 HA -0.06 0.09 0.54 -0.51 4.44 4.51 1norA1 PRO 47 HB2 -0.04 0.03 0.01 -0.04 2.28 2.23 1norA1 PRO 47 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 1norA1 PRO 47 HG2 -0.05 0.02 0.11 -0.04 2.03 2.08 1norA1 PRO 47 HG3 -0.04 0.04 0.10 -0.04 2.03 2.09 1norA1 PRO 47 HD2 -0.06 0.08 0.22 -0.04 3.68 3.87 1norA1 PRO 47 HD3 -0.05 0.19 0.25 -0.04 3.65 3.99 1norA1 GLY 48 H -0.06 0.18 0.15 -0.55 8.43 8.15 1norA1 GLY 48 HA2 -0.04 -0.01 0.37 -0.51 4.01 3.81 1norA1 GLY 48 HA3 -0.07 0.19 0.77 -0.51 4.01 4.38 1norA1 VAL 49 H -0.11 0.25 -0.46 -0.55 8.24 7.37 1norA1 VAL 49 HA -0.06 0.14 0.94 -0.75 4.13 4.40 1norA1 VAL 49 HB -0.15 0.00 -0.05 -0.04 2.12 1.88 1norA1 VAL 49 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 1norA1 VAL 49 HG23 -0.35 -0.00 -0.20 -0.04 0.95 0.36 1norA1 ASN 50 H -0.20 0.44 0.36 -0.55 8.53 8.58 1norA1 ASN 50 HA -0.43 0.07 0.75 -0.75 4.76 4.40 1norA1 ASN 50 HB2 -2.13 -0.03 0.24 -0.04 2.88 0.92 1norA1 ASN 50 HB3 -1.53 -0.02 0.08 -0.04 2.79 1.28 1norA1 ASN 50 HD21 -0.58 -0.02 -0.04 -0.04 7.03 6.35 1norA1 ASN 50 HD22 -0.03 -0.05 -0.01 -0.04 7.74 7.61 1norA1 LEU 51 H -0.36 0.24 0.27 -0.55 8.37 7.98 1norA1 LEU 51 HA -0.05 0.32 0.95 -0.75 4.35 4.81 1norA1 LEU 51 HB2 -0.02 0.06 -0.13 -0.04 1.64 1.50 1norA1 LEU 51 HB3 -0.09 -0.04 -0.07 -0.04 1.64 1.40 1norA1 LEU 51 HG 0.04 -0.02 -0.42 -0.04 1.64 1.20 1norA1 LEU 51 HD13 0.14 0.01 -0.23 -0.04 0.93 0.82 1norA1 LEU 51 HD23 -0.09 0.03 -0.40 -0.04 0.89 0.39 1norA1 ASN 52 H 0.28 0.65 0.34 -0.55 8.53 9.25 1norA1 ASN 52 HA 0.13 0.11 0.91 -0.75 4.76 5.16 1norA1 ASN 52 HB2 0.48 -0.00 -0.10 -0.04 2.88 3.22 1norA1 ASN 52 HB3 0.35 -0.03 0.11 -0.04 2.79 3.18 1norA1 ASN 52 HD21 0.28 -0.02 -0.01 -0.04 7.03 7.24 1norA1 ASN 52 HD22 0.14 -0.02 0.02 -0.04 7.74 7.83 1norA1 CYS 53 H 0.10 0.17 0.20 -0.55 8.50 8.43 1norA1 CYS 53 HA 0.18 0.24 1.06 -0.75 4.58 5.30 1norA1 CYS 53 HB2 0.06 -0.04 0.11 -0.04 2.97 3.05 1norA1 CYS 53 HB3 0.07 0.03 0.02 -0.04 2.97 3.06 1norA1 CYS 54 H 0.11 0.72 0.45 -0.55 8.50 9.24 1norA1 CYS 54 HA 0.06 0.08 0.62 -0.75 4.58 4.58 1norA1 CYS 54 HB2 0.05 -0.21 0.12 -0.04 2.97 2.89 1norA1 CYS 54 HB3 0.07 0.12 0.04 -0.04 2.97 3.16 1norA1 ARG 55 H 0.04 0.16 0.17 -0.55 8.46 8.27 1norA1 ARG 55 HA 0.04 0.19 0.99 -0.75 4.34 4.81 1norA1 ARG 55 HB2 0.02 -0.03 0.12 -0.04 1.90 1.97 1norA1 ARG 55 HB3 0.02 0.12 0.27 -0.04 1.80 2.18 1norA1 ARG 55 HG2 0.04 0.06 -0.18 -0.04 1.67 1.55 1norA1 ARG 55 HG3 0.03 -0.04 -0.07 -0.04 1.67 1.55 1norA1 ARG 55 HD2 0.02 -0.01 0.04 -0.04 3.22 3.22 1norA1 ARG 55 HD3 0.02 0.06 0.02 -0.04 3.22 3.29 1norA1 THR 56 H 0.03 0.04 -0.09 -0.55 8.28 7.72 1norA1 THR 56 HA 0.01 0.18 0.86 -0.75 4.39 4.68 1norA1 THR 56 HB 0.02 0.15 -0.04 -0.04 4.32 4.41 1norA1 THR 56 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.17 1norA1 ASP 57 H 0.00 0.12 0.13 -0.55 8.40 8.11 1norA1 ASP 57 HA -0.02 0.09 0.37 -0.75 4.63 4.32 1norA1 ASP 57 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.77 1norA1 ASP 57 HB3 -0.04 0.05 -0.04 -0.04 2.70 2.63 1norA1 ARG 58 H -0.06 0.43 0.41 -0.55 8.46 8.68 1norA1 ARG 58 HA -0.10 -0.20 0.37 -0.75 4.34 3.65 1norA1 ARG 58 HB2 -0.10 0.07 -0.42 -0.04 1.90 1.41 1norA1 ARG 58 HB3 0.01 0.01 0.11 -0.04 1.80 1.89 1norA1 ARG 58 HG2 -1.22 -0.07 -0.15 -0.04 1.67 0.19 1norA1 ARG 58 HG3 -0.34 0.07 -0.23 -0.04 1.67 1.13 1norA1 ARG 58 HD2 -0.21 0.01 -0.11 -0.04 3.22 2.87 1norA1 ARG 58 HD3 -0.77 -0.00 -0.21 -0.04 3.22 2.20 1norA1 CYS 59 H 0.02 0.31 -0.58 -0.55 8.50 7.71 1norA1 CYS 59 HA 0.04 0.11 0.34 -0.75 4.58 4.32 1norA1 CYS 59 HB2 0.04 -0.05 0.01 -0.04 2.97 2.93 1norA1 CYS 59 HB3 0.03 -0.05 -0.16 -0.04 2.97 2.76 1norA1 ASN 60 H 0.06 -0.04 -0.42 -0.55 8.53 7.59 1norA1 ASN 60 HA 0.04 0.17 0.53 -0.75 4.76 4.75 1norA1 ASN 60 HB2 -0.03 0.13 -0.09 -0.04 2.88 2.85 1norA1 ASN 60 HB3 0.01 -0.03 -0.28 -0.04 2.79 2.46 1norA1 ASN 60 HD21 -0.13 0.27 0.24 -0.04 7.03 7.37 1norA1 ASN 60 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.67 1norA1 ASN 61 H -0.03 0.31 -0.29 -0.55 8.53 7.97 1norA1 ASN 61 HA -0.19 0.21 0.54 -0.75 4.76 4.57 1norA1 ASN 61 HB2 -0.35 0.03 -0.21 -0.04 2.88 2.30 1norA1 ASN 61 HB3 -0.11 0.06 -0.10 -0.04 2.79 2.60 1norA1 ASN 61 HD21 -0.14 0.03 -0.05 -0.04 7.03 6.82 1norA1 ASN 61 HD22 -0.20 -0.02 -0.05 -0.04 7.74 7.43