============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 7 0.840 14.483 39.844 -3.510 -99.200 -91.000 TYR 33 0.840 24.555 34.350 2.606 -99.200 -91.000 HIS 37 0.900 17.456 35.222 8.761 -99.200 -91.000 TRP 58 1.040 13.148 26.819 -14.663 -99.200 -91.000 TRP6 58 1.020 14.655 28.330 -13.669 -99.200 -91.000 TYR 72 0.840 25.133 25.124 -6.387 -99.200 -91.000 TYR 75 0.840 32.691 29.255 -10.149 -99.200 -91.000 TYR 76 0.840 26.282 26.243 -14.699 -99.200 -91.000 TRP 82 1.040 19.893 33.262 -8.483 -99.200 -91.000 TRP6 82 1.020 21.690 34.410 -9.502 -99.200 -91.000 TRP 84 1.040 17.239 33.132 -4.367 -99.200 -91.000 TRP6 84 1.020 19.028 31.765 -3.640 -99.200 -91.000 TYR 96 0.840 8.674 36.470 1.915 -99.200 -91.000 HIS 103 0.900 24.277 40.763 -13.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pm4C1 ILE 15 HA 0.01 -0.04 0.13 -0.75 4.18 3.53 1pm4C1 ILE 15 HB 0.03 -0.02 0.03 -0.04 1.89 1.88 1pm4C1 ILE 15 HG12 0.01 0.01 0.03 -0.04 1.49 1.49 1pm4C1 ILE 15 HG13 0.02 -0.02 -0.04 -0.04 1.21 1.13 1pm4C1 ILE 15 HG23 0.02 -0.01 0.04 -0.04 0.93 0.94 1pm4C1 ILE 15 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 1pm4C1 PRO 16 HA 0.03 0.01 0.29 -0.51 4.44 4.26 1pm4C1 PRO 16 HB2 -0.03 -0.04 -0.10 -0.04 2.28 2.07 1pm4C1 PRO 16 HB3 -0.03 -0.00 0.06 -0.04 2.02 2.00 1pm4C1 PRO 16 HG2 -0.04 -0.01 0.06 -0.04 2.03 2.00 1pm4C1 PRO 16 HG3 -0.07 -0.01 0.04 -0.04 2.03 1.95 1pm4C1 PRO 16 HD2 -0.02 0.13 0.14 -0.04 3.68 3.90 1pm4C1 PRO 16 HD3 -0.02 0.07 0.15 -0.04 3.65 3.81 1pm4C1 ASN 17 H 0.07 0.17 0.19 -0.55 8.53 8.42 1pm4C1 ASN 17 HA 0.04 0.14 0.85 -0.75 4.76 5.03 1pm4C1 ASN 17 HB2 0.05 0.06 0.16 -0.04 2.88 3.11 1pm4C1 ASN 17 HB3 0.11 0.12 0.30 -0.04 2.79 3.28 1pm4C1 ASN 17 HD21 0.01 0.13 0.07 -0.04 7.03 7.19 1pm4C1 ASN 17 HD22 0.01 0.06 0.07 -0.04 7.74 7.83 1pm4C1 ILE 18 H 0.03 0.29 -0.02 -0.55 8.25 8.00 1pm4C1 ILE 18 HA 0.12 0.22 0.80 -0.75 4.18 4.56 1pm4C1 ILE 18 HB 0.01 0.01 0.00 -0.04 1.89 1.87 1pm4C1 ILE 18 HG12 0.00 -0.08 -0.49 -0.04 1.49 0.88 1pm4C1 ILE 18 HG13 -0.11 0.02 -0.17 -0.04 1.21 0.92 1pm4C1 ILE 18 HG23 0.09 -0.01 -0.29 -0.04 0.93 0.68 1pm4C1 ILE 18 HD13 0.09 0.03 -0.19 -0.04 0.88 0.77 1pm4C1 ALA 19 H 0.10 0.66 0.28 -0.55 8.40 8.90 1pm4C1 ALA 19 HA -0.03 0.16 0.84 -0.75 4.34 4.55 1pm4C1 ALA 19 HB3 -0.09 -0.00 0.02 -0.04 1.41 1.30 1pm4C1 THR 20 H -0.12 0.19 0.15 -0.55 8.28 7.95 1pm4C1 THR 20 HA 0.02 0.35 1.04 -0.75 4.39 5.05 1pm4C1 THR 20 HB -0.03 -0.03 0.08 -0.04 4.32 4.30 1pm4C1 THR 20 HG23 0.03 -0.01 -0.29 -0.04 1.22 0.91 1pm4C1 TYR 21 H 0.22 0.68 0.28 -0.55 8.29 8.92 1pm4C1 TYR 21 HA 0.04 0.10 0.77 -0.75 4.56 4.72 1pm4C1 TYR 21 HB2 0.12 -0.02 0.12 -0.04 3.06 3.24 1pm4C1 TYR 21 HB3 0.15 0.05 -0.05 -0.04 2.98 3.09 1pm4C1 TYR 21 HD2 0.06 0.10 -0.04 -0.04 7.15 7.23 1pm4C1 TYR 21 HE2 0.12 0.04 -0.07 -0.04 6.85 6.90 1pm4C1 THR 22 H 0.04 0.25 0.23 -0.55 8.28 8.25 1pm4C1 THR 22 HA -0.19 0.30 1.19 -0.75 4.39 4.93 1pm4C1 THR 22 HB -0.14 0.02 0.14 -0.04 4.32 4.30 1pm4C1 THR 22 HG23 -0.03 0.00 -0.18 -0.04 1.22 0.97 1pm4C1 GLY 23 H -0.66 0.55 0.37 -0.55 8.43 8.14 1pm4C1 GLY 23 HA2 -0.21 0.06 0.37 -0.51 4.01 3.72 1pm4C1 GLY 23 HA3 -0.42 0.09 0.44 -0.51 4.01 3.61 1pm4C1 THR 24 H 0.03 0.31 0.17 -0.55 8.28 8.24 1pm4C1 THR 24 HA 0.05 0.21 0.87 -0.75 4.39 4.77 1pm4C1 THR 24 HB 0.03 0.00 0.02 -0.04 4.32 4.33 1pm4C1 THR 24 HG23 0.03 -0.01 -0.34 -0.04 1.22 0.87 1pm4C1 ILE 25 H 0.17 0.72 0.17 -0.55 8.25 8.75 1pm4C1 ILE 25 HA 0.10 0.12 0.82 -0.75 4.18 4.47 1pm4C1 ILE 25 HB 0.06 -0.04 -0.21 -0.04 1.89 1.66 1pm4C1 ILE 25 HG12 -0.00 0.15 -0.20 -0.04 1.49 1.39 1pm4C1 ILE 25 HG13 -0.01 -0.04 -0.12 -0.04 1.21 1.00 1pm4C1 ILE 25 HG23 0.08 0.04 -0.05 -0.04 0.93 0.96 1pm4C1 ILE 25 HD13 -0.12 0.00 -0.30 -0.04 0.88 0.42 1pm4C1 GLN 26 H 0.04 0.15 0.10 -0.55 8.47 8.21 1pm4C1 GLN 26 HA 0.03 -0.04 0.49 -0.75 4.36 4.08 1pm4C1 GLN 26 HB2 0.01 0.01 0.08 -0.04 2.15 2.22 1pm4C1 GLN 26 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1pm4C1 GLN 26 HG2 0.02 -0.01 0.03 -0.04 2.40 2.40 1pm4C1 GLN 26 HG3 0.03 -0.05 -0.03 -0.04 2.39 2.30 1pm4C1 GLN 26 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 1pm4C1 GLN 26 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 1pm4C1 GLY 27 H 0.01 0.03 0.07 -0.55 8.43 8.00 1pm4C1 GLY 27 HA2 0.01 0.13 0.17 -0.51 4.01 3.81 1pm4C1 GLY 27 HA3 0.01 0.13 0.31 -0.51 4.01 3.94 1pm4C1 LYS 28 H 0.00 0.51 0.18 -0.55 8.42 8.55 1pm4C1 LYS 28 HA -0.01 0.32 0.31 -0.75 4.32 4.20 1pm4C1 LYS 28 HB2 -0.00 0.09 -0.15 -0.04 1.87 1.76 1pm4C1 LYS 28 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 1pm4C1 LYS 28 HG2 0.00 -0.14 -0.31 -0.04 1.46 0.97 1pm4C1 LYS 28 HG3 -0.00 -0.04 -0.13 -0.04 1.46 1.25 1pm4C1 LYS 28 HD2 -0.00 0.05 -0.06 -0.04 1.69 1.64 1pm4C1 LYS 28 HD3 -0.00 0.05 -0.49 -0.04 1.68 1.20 1pm4C1 LYS 28 HE2 0.00 -0.12 -0.10 -0.04 2.99 2.73 1pm4C1 LYS 28 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 1pm4C1 GLY 29 H -0.00 0.41 -0.53 -0.55 8.43 7.76 1pm4C1 GLY 29 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 1pm4C1 GLY 29 HA3 -0.01 -0.04 0.24 -0.51 4.01 3.69 1pm4C1 GLU 30 H -0.03 0.22 0.23 -0.55 8.60 8.48 1pm4C1 GLU 30 HA -0.06 0.33 0.88 -0.75 4.29 4.68 1pm4C1 GLU 30 HB2 -0.05 -0.01 0.02 -0.04 2.09 2.02 1pm4C1 GLU 30 HB3 -0.04 0.06 -0.06 -0.04 1.99 1.91 1pm4C1 GLU 30 HG2 -0.04 -0.01 0.08 -0.04 2.34 2.33 1pm4C1 GLU 30 HG3 -0.05 -0.05 -0.14 -0.04 2.34 2.06 1pm4C1 VAL 31 H -0.10 0.64 0.29 -0.55 8.24 8.52 1pm4C1 VAL 31 HA -0.07 0.18 0.82 -0.75 4.13 4.30 1pm4C1 VAL 31 HB -0.27 -0.05 0.04 -0.04 2.12 1.80 1pm4C1 VAL 31 HG13 -0.09 0.00 -0.18 -0.04 0.97 0.66 1pm4C1 VAL 31 HG23 -0.04 0.00 -0.19 -0.04 0.95 0.67 1pm4C1 CYS 32 H -0.08 0.26 0.12 -0.55 8.50 8.25 1pm4C1 CYS 32 HA -0.07 0.41 1.17 -0.75 4.58 5.34 1pm4C1 CYS 32 HB2 -0.13 -0.04 -0.06 -0.04 2.97 2.70 1pm4C1 CYS 32 HB3 -0.16 0.02 -0.11 -0.04 2.97 2.67 1pm4C1 ILE 33 H -0.01 0.67 0.32 -0.55 8.25 8.68 1pm4C1 ILE 33 HA -0.10 0.34 1.03 -0.75 4.18 4.69 1pm4C1 ILE 33 HB 0.02 -0.06 0.10 -0.04 1.89 1.92 1pm4C1 ILE 33 HG12 -0.15 0.04 -0.15 -0.04 1.49 1.19 1pm4C1 ILE 33 HG13 -0.10 -0.07 -0.47 -0.04 1.21 0.52 1pm4C1 ILE 33 HG23 -0.59 0.01 -0.20 -0.04 0.93 0.11 1pm4C1 ILE 33 HD13 -0.24 -0.01 -0.15 -0.04 0.88 0.44 1pm4C1 ILE 34 H -0.09 0.70 0.36 -0.55 8.25 8.67 1pm4C1 ILE 34 HA -0.19 0.20 0.96 -0.75 4.18 4.39 1pm4C1 ILE 34 HB -0.16 -0.01 0.09 -0.04 1.89 1.77 1pm4C1 ILE 34 HG12 -0.20 -0.13 -0.14 -0.04 1.49 0.99 1pm4C1 ILE 34 HG13 -0.20 0.19 0.16 -0.04 1.21 1.33 1pm4C1 ILE 34 HG23 -0.08 0.02 0.09 -0.04 0.93 0.92 1pm4C1 ILE 34 HD13 -0.07 -0.01 -0.02 -0.04 0.88 0.75 1pm4C1 GLY 35 H -0.57 0.78 0.41 -0.55 8.43 8.51 1pm4C1 GLY 35 HA2 -0.27 0.05 0.82 -0.51 4.01 4.11 1pm4C1 GLY 35 HA3 -1.13 0.13 0.36 -0.51 4.01 2.85 1pm4C1 ASN 36 H -0.34 0.05 0.16 -0.55 8.53 7.85 1pm4C1 ASN 36 HA -0.24 -0.06 0.37 -0.75 4.76 4.09 1pm4C1 ASN 36 HB2 -1.36 -0.00 -0.21 -0.04 2.88 1.26 1pm4C1 ASN 36 HB3 -0.77 0.18 0.10 -0.04 2.79 2.26 1pm4C1 ASN 36 HD21 -0.04 0.32 -0.06 -0.04 7.03 7.21 1pm4C1 ASN 36 HD22 0.07 0.49 0.05 -0.04 7.74 8.31 1pm4C1 LYS 37 H -0.16 0.06 -0.15 -0.55 8.42 7.62 1pm4C1 LYS 37 HA -0.11 0.17 0.31 -0.75 4.32 3.93 1pm4C1 LYS 37 HB2 -0.05 0.07 0.01 -0.04 1.87 1.86 1pm4C1 LYS 37 HB3 -0.10 0.01 -0.06 -0.04 1.79 1.61 1pm4C1 LYS 37 HG2 -0.03 -0.10 -0.02 -0.04 1.46 1.26 1pm4C1 LYS 37 HG3 -0.02 0.04 -0.19 -0.04 1.46 1.25 1pm4C1 LYS 37 HD2 -0.01 0.04 -0.10 -0.04 1.69 1.58 1pm4C1 LYS 37 HD3 -0.03 0.06 -0.09 -0.04 1.68 1.58 1pm4C1 LYS 37 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.86 1pm4C1 LYS 37 HE3 0.01 0.02 -0.07 -0.04 2.99 2.90 1pm4C1 GLU 38 H -0.06 -0.07 -0.29 -0.55 8.60 7.63 1pm4C1 GLU 38 HA -0.02 0.16 0.40 -0.75 4.29 4.07 1pm4C1 GLU 38 HB2 0.03 -0.08 -0.03 -0.04 2.09 1.97 1pm4C1 GLU 38 HB3 0.02 0.08 0.05 -0.04 1.99 2.10 1pm4C1 GLU 38 HG2 0.01 -0.11 -0.05 -0.04 2.34 2.15 1pm4C1 GLU 38 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 1pm4C1 GLY 39 H -0.11 0.22 -0.62 -0.55 8.43 7.38 1pm4C1 GLY 39 HA2 -0.08 0.12 -0.01 -0.51 4.01 3.54 1pm4C1 GLY 39 HA3 -0.05 0.07 0.12 -0.51 4.01 3.64 1pm4C1 LYS 40 H -0.20 -0.11 -0.19 -0.55 8.42 7.36 1pm4C1 LYS 40 HA -0.05 0.10 0.34 -0.75 4.32 3.96 1pm4C1 LYS 40 HB2 -0.75 -0.12 -0.04 -0.04 1.87 0.92 1pm4C1 LYS 40 HB3 -0.17 0.14 -0.04 -0.04 1.79 1.68 1pm4C1 LYS 40 HG2 -0.01 0.04 -0.19 -0.04 1.46 1.26 1pm4C1 LYS 40 HG3 0.21 -0.07 -0.08 -0.04 1.46 1.48 1pm4C1 LYS 40 HD2 0.04 0.03 0.01 -0.04 1.69 1.72 1pm4C1 LYS 40 HD3 0.09 -0.02 -0.03 -0.04 1.68 1.68 1pm4C1 LYS 40 HE2 0.29 -0.01 -0.02 -0.04 2.99 3.22 1pm4C1 LYS 40 HE3 0.10 0.06 0.03 -0.04 2.99 3.13 1pm4C1 THR 41 H -0.00 0.10 0.12 -0.55 8.28 7.95 1pm4C1 THR 41 HA 0.04 0.19 0.58 -0.75 4.39 4.44 1pm4C1 THR 41 HB 0.04 -0.11 0.16 -0.04 4.32 4.37 1pm4C1 THR 41 HG23 0.06 0.02 -0.13 -0.04 1.22 1.14 1pm4C1 ARG 42 H 0.09 0.31 0.14 -0.55 8.46 8.45 1pm4C1 ARG 42 HA 0.11 0.14 0.63 -0.75 4.34 4.46 1pm4C1 ARG 42 HB2 0.19 0.00 -0.07 -0.04 1.90 1.98 1pm4C1 ARG 42 HB3 0.18 0.05 0.03 -0.04 1.80 2.02 1pm4C1 ARG 42 HG2 -0.01 -0.03 -0.45 -0.04 1.67 1.14 1pm4C1 ARG 42 HG3 0.25 -0.09 -0.10 -0.04 1.67 1.69 1pm4C1 ARG 42 HD2 0.18 0.07 0.13 -0.04 3.22 3.56 1pm4C1 ARG 42 HD3 0.39 -0.03 0.01 -0.04 3.22 3.55 1pm4C1 GLY 43 H 0.09 0.35 0.23 -0.55 8.43 8.55 1pm4C1 GLY 43 HA2 -0.11 0.11 0.41 -0.51 4.01 3.91 1pm4C1 GLY 43 HA3 0.04 -0.02 0.53 -0.51 4.01 4.05 1pm4C1 GLY 44 H -0.85 0.65 0.37 -0.55 8.43 8.05 1pm4C1 GLY 44 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 1pm4C1 GLY 44 HA3 0.00 0.18 0.89 -0.51 4.01 4.57 1pm4C1 GLU 45 H -0.01 0.13 0.16 -0.55 8.60 8.33 1pm4C1 GLU 45 HA -0.09 0.19 0.66 -0.75 4.29 4.29 1pm4C1 GLU 45 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 1pm4C1 GLU 45 HB3 0.02 -0.01 0.12 -0.04 1.99 2.07 1pm4C1 GLU 45 HG2 0.08 -0.00 -0.48 -0.04 2.34 1.91 1pm4C1 GLU 45 HG3 0.04 -0.03 -0.04 -0.04 2.34 2.27 1pm4C1 LEU 46 H -0.06 0.76 0.45 -0.55 8.37 8.97 1pm4C1 LEU 46 HA -0.06 0.10 0.79 -0.75 4.35 4.42 1pm4C1 LEU 46 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 1pm4C1 LEU 46 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.48 1pm4C1 LEU 46 HG -0.35 0.06 -0.12 -0.04 1.64 1.19 1pm4C1 LEU 46 HD13 -0.61 -0.01 -0.14 -0.04 0.93 0.12 1pm4C1 LEU 46 HD23 -1.33 0.02 -0.09 -0.04 0.89 -0.54 1pm4C1 TYR 47 H 0.21 0.17 0.16 -0.55 8.29 8.28 1pm4C1 TYR 47 HA 0.04 0.41 0.99 -0.75 4.56 5.24 1pm4C1 TYR 47 HB2 0.01 0.02 -0.12 -0.04 3.06 2.92 1pm4C1 TYR 47 HB3 0.01 -0.07 0.03 -0.04 2.98 2.90 1pm4C1 TYR 47 HD2 -0.02 -0.05 -0.28 -0.04 7.15 6.76 1pm4C1 TYR 47 HE2 -0.02 -0.02 -0.17 -0.04 6.85 6.60 1pm4C1 ALA 48 H -0.59 0.60 0.33 -0.55 8.40 8.20 1pm4C1 ALA 48 HA -0.47 0.28 0.48 -0.75 4.34 3.88 1pm4C1 ALA 48 HB3 -1.23 -0.02 0.02 -0.04 1.41 0.15 1pm4C1 VAL 49 H -0.36 0.59 0.31 -0.55 8.24 8.24 1pm4C1 VAL 49 HA -0.34 0.17 0.69 -0.75 4.13 3.89 1pm4C1 VAL 49 HB -0.34 0.03 -0.17 -0.04 2.12 1.60 1pm4C1 VAL 49 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 1pm4C1 VAL 49 HG23 -0.35 0.04 -0.29 -0.04 0.95 0.31 1pm4C1 LEU 50 H -0.28 0.21 0.15 -0.55 8.37 7.90 1pm4C1 LEU 50 HA -0.15 0.23 0.87 -0.75 4.35 4.56 1pm4C1 LEU 50 HB2 -0.14 0.01 -0.05 -0.04 1.64 1.42 1pm4C1 LEU 50 HB3 -0.12 -0.06 0.05 -0.04 1.64 1.46 1pm4C1 LEU 50 HG -0.02 0.01 -0.27 -0.04 1.64 1.32 1pm4C1 LEU 50 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.81 1pm4C1 LEU 50 HD23 -0.05 -0.00 -0.25 -0.04 0.89 0.54 1pm4C1 HIS 51 H 0.06 0.67 0.43 -0.55 8.41 9.02 1pm4C1 HIS 51 HA 0.01 0.14 0.85 -0.75 4.63 4.88 1pm4C1 HIS 51 HB2 0.02 -0.01 -0.01 -0.04 3.26 3.22 1pm4C1 HIS 51 HB3 0.01 0.02 0.00 -0.04 3.20 3.20 1pm4C1 HIS 51 HD2 0.01 -0.01 -0.16 -0.04 6.97 6.76 1pm4C1 HIS 51 HE1 0.01 0.07 -0.07 -0.04 7.75 7.71 1pm4C1 SER 52 H 0.12 0.34 0.16 -0.55 8.46 8.54 1pm4C1 SER 52 HA 0.08 0.06 0.36 -0.75 4.49 4.24 1pm4C1 SER 52 HB2 0.08 0.08 -0.01 -0.04 3.95 4.06 1pm4C1 SER 52 HB3 0.06 0.09 0.03 -0.04 3.93 4.06 1pm4C1 THR 53 H 0.03 0.13 0.01 -0.55 8.28 7.91 1pm4C1 THR 53 HA 0.01 0.16 0.50 -0.75 4.39 4.30 1pm4C1 THR 53 HB -0.00 0.04 0.12 -0.04 4.32 4.43 1pm4C1 THR 53 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1pm4C1 ASN 54 H 0.03 0.05 -0.31 -0.55 8.53 7.76 1pm4C1 ASN 54 HA 0.01 0.12 0.71 -0.75 4.76 4.85 1pm4C1 ASN 54 HB2 0.02 0.00 0.06 -0.04 2.88 2.92 1pm4C1 ASN 54 HB3 0.03 0.02 0.09 -0.04 2.79 2.88 1pm4C1 ASN 54 HD21 0.01 0.03 -0.20 -0.04 7.03 6.83 1pm4C1 ASN 54 HD22 0.02 0.05 -0.14 -0.04 7.74 7.63 1pm4C1 VAL 55 H 0.01 0.17 0.16 -0.55 8.24 8.03 1pm4C1 VAL 55 HA 0.02 0.18 0.35 -0.75 4.13 3.92 1pm4C1 VAL 55 HB 0.01 0.04 0.10 -0.04 2.12 2.23 1pm4C1 VAL 55 HG13 0.01 0.02 0.05 -0.04 0.97 1.00 1pm4C1 VAL 55 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 1pm4C1 ASN 56 H 0.01 0.01 -0.17 -0.55 8.53 7.84 1pm4C1 ASN 56 HA 0.01 0.25 0.73 -0.75 4.76 5.00 1pm4C1 ASN 56 HB2 0.01 -0.06 0.04 -0.04 2.88 2.83 1pm4C1 ASN 56 HB3 0.01 -0.00 0.15 -0.04 2.79 2.91 1pm4C1 ASN 56 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1pm4C1 ASN 56 HD22 0.01 -0.04 0.00 -0.04 7.74 7.67 1pm4C1 ALA 57 H 0.02 0.33 -0.57 -0.55 8.40 7.63 1pm4C1 ALA 57 HA 0.02 -0.03 0.35 -0.75 4.34 3.93 1pm4C1 ALA 57 HB3 0.03 -0.01 -0.00 -0.04 1.41 1.39 1pm4C1 ASP 58 H 0.01 0.16 0.06 -0.55 8.40 8.09 1pm4C1 ASP 58 HA 0.01 0.17 0.80 -0.75 4.63 4.85 1pm4C1 ASP 58 HB2 0.01 0.15 -0.14 -0.04 2.71 2.68 1pm4C1 ASP 58 HB3 0.00 -0.13 0.14 -0.04 2.70 2.67 1pm4C1 MET 59 H 0.00 0.26 0.18 -0.55 8.47 8.36 1pm4C1 MET 59 HA -0.01 0.29 1.08 -0.75 4.52 5.12 1pm4C1 MET 59 HB2 -0.00 -0.07 -0.06 -0.04 2.15 1.97 1pm4C1 MET 59 HB3 -0.03 0.07 -0.02 -0.04 2.03 2.01 1pm4C1 MET 59 HG2 -0.01 0.07 -0.01 -0.04 2.63 2.64 1pm4C1 MET 59 HG3 0.01 -0.18 -0.42 -0.04 2.56 1.93 1pm4C1 MET 59 HE3 0.08 0.01 -0.11 -0.04 2.10 2.04 1pm4C1 THR 60 H -0.02 0.59 0.37 -0.55 8.28 8.67 1pm4C1 THR 60 HA -0.02 0.18 0.94 -0.75 4.39 4.75 1pm4C1 THR 60 HB -0.01 -0.04 0.10 -0.04 4.32 4.32 1pm4C1 THR 60 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.03 1pm4C1 LEU 61 H -0.02 0.80 0.33 -0.55 8.37 8.93 1pm4C1 LEU 61 HA 0.01 0.28 1.02 -0.75 4.35 4.91 1pm4C1 LEU 61 HB2 -0.06 -0.08 -0.03 -0.04 1.64 1.43 1pm4C1 LEU 61 HB3 -0.02 0.04 0.13 -0.04 1.64 1.75 1pm4C1 LEU 61 HG 0.16 -0.01 -0.40 -0.04 1.64 1.35 1pm4C1 LEU 61 HD13 0.05 0.02 -0.13 -0.04 0.93 0.83 1pm4C1 LEU 61 HD23 -0.21 -0.01 -0.20 -0.04 0.89 0.42 1pm4C1 ILE 62 H 0.07 0.69 0.36 -0.55 8.25 8.83 1pm4C1 ILE 62 HA 0.05 0.20 1.08 -0.75 4.18 4.76 1pm4C1 ILE 62 HB 0.01 -0.04 0.10 -0.04 1.89 1.92 1pm4C1 ILE 62 HG12 0.01 0.02 -0.16 -0.04 1.49 1.32 1pm4C1 ILE 62 HG13 0.01 -0.05 -0.36 -0.04 1.21 0.77 1pm4C1 ILE 62 HG23 0.00 0.00 -0.15 -0.04 0.93 0.75 1pm4C1 ILE 62 HD13 -0.01 -0.00 -0.11 -0.04 0.88 0.72 1pm4C1 LEU 63 H 0.02 0.78 0.44 -0.55 8.37 9.06 1pm4C1 LEU 63 HA -0.14 0.23 1.03 -0.75 4.35 4.72 1pm4C1 LEU 63 HB2 0.03 0.01 -0.02 -0.04 1.64 1.62 1pm4C1 LEU 63 HB3 -0.12 -0.08 0.18 -0.04 1.64 1.58 1pm4C1 LEU 63 HG -0.32 -0.05 -0.38 -0.04 1.64 0.86 1pm4C1 LEU 63 HD13 -1.07 0.03 -0.07 -0.04 0.93 -0.23 1pm4C1 LEU 63 HD23 -0.36 0.01 -0.19 -0.04 0.89 0.31 1pm4C1 LEU 64 H -0.11 0.78 0.40 -0.55 8.37 8.90 1pm4C1 LEU 64 HA 0.04 0.25 0.94 -0.75 4.35 4.83 1pm4C1 LEU 64 HB2 0.06 -0.06 0.04 -0.04 1.64 1.64 1pm4C1 LEU 64 HB3 0.26 -0.01 -0.09 -0.04 1.64 1.76 1pm4C1 LEU 64 HG -0.02 0.01 -0.30 -0.04 1.64 1.28 1pm4C1 LEU 64 HD13 -0.12 -0.01 -0.14 -0.04 0.93 0.62 1pm4C1 LEU 64 HD23 0.02 0.00 -0.31 -0.04 0.89 0.57 1pm4C1 ARG 65 H 0.08 0.60 0.35 -0.55 8.46 8.94 1pm4C1 ARG 65 HA 0.12 0.16 0.55 -0.75 4.34 4.42 1pm4C1 ARG 65 HB2 -0.07 -0.00 -0.01 -0.04 1.90 1.78 1pm4C1 ARG 65 HB3 -0.17 -0.02 -0.11 -0.04 1.80 1.46 1pm4C1 ARG 65 HG2 0.13 0.21 0.19 -0.04 1.67 2.16 1pm4C1 ARG 65 HG3 0.00 -0.05 -0.17 -0.04 1.67 1.41 1pm4C1 ARG 65 HD2 0.09 -0.04 -0.11 -0.04 3.22 3.12 1pm4C1 ARG 65 HD3 0.01 0.03 -0.10 -0.04 3.22 3.11 1pm4C1 ASN 66 H -0.89 0.29 0.05 -0.55 8.53 7.44 1pm4C1 ASN 66 HA -0.65 0.35 0.64 -0.75 4.76 4.35 1pm4C1 ASN 66 HB2 -0.80 -0.11 -0.01 -0.04 2.88 1.92 1pm4C1 ASN 66 HB3 -2.42 -0.02 -0.05 -0.04 2.79 0.26 1pm4C1 ASN 66 HD21 -0.28 0.07 0.07 -0.04 7.03 6.84 1pm4C1 ASN 66 HD22 -0.38 -0.09 0.05 -0.04 7.74 7.28 1pm4C1 VAL 67 H -0.27 0.31 -0.05 -0.55 8.24 7.68 1pm4C1 VAL 67 HA -0.37 0.04 0.22 -0.75 4.13 3.27 1pm4C1 VAL 67 HB -0.14 0.05 -0.10 -0.04 2.12 1.88 1pm4C1 VAL 67 HG13 -0.15 0.00 0.02 -0.04 0.97 0.80 1pm4C1 VAL 67 HG23 -0.12 0.02 -0.00 -0.04 0.95 0.81 1pm4C1 GLY 68 H -0.22 -0.10 -0.32 -0.55 8.43 7.24 1pm4C1 GLY 68 HA2 -0.17 -0.07 0.29 -0.51 4.01 3.56 1pm4C1 GLY 68 HA3 -0.14 0.28 0.82 -0.51 4.01 4.46 1pm4C1 GLY 69 H -0.10 0.12 0.12 -0.55 8.43 8.03 1pm4C1 GLY 69 HA2 -0.06 0.00 0.31 -0.51 4.01 3.76 1pm4C1 GLY 69 HA3 -0.05 0.11 0.50 -0.51 4.01 4.05 1pm4C1 ASN 70 H -0.10 -0.17 -0.15 -0.55 8.53 7.56 1pm4C1 ASN 70 HA -0.05 0.21 0.81 -0.75 4.76 4.97 1pm4C1 ASN 70 HB2 -0.10 0.20 -0.55 -0.04 2.88 2.39 1pm4C1 ASN 70 HB3 -0.10 0.01 -0.25 -0.04 2.79 2.40 1pm4C1 ASN 70 HD21 -0.04 -0.02 -0.07 -0.04 7.03 6.86 1pm4C1 ASN 70 HD22 -0.07 -0.05 -0.14 -0.04 7.74 7.44 1pm4C1 GLY 71 H -0.17 -0.13 0.03 -0.55 8.43 7.62 1pm4C1 GLY 71 HA2 -0.11 -0.03 0.30 -0.51 4.01 3.65 1pm4C1 GLY 71 HA3 -0.03 0.30 0.72 -0.51 4.01 4.50 1pm4C1 TRP 72 H 0.18 0.07 0.10 -0.55 7.97 7.77 1pm4C1 TRP 72 HA -0.06 0.15 0.48 -0.75 4.62 4.45 1pm4C1 TRP 72 HB2 -0.04 -0.04 0.02 -0.04 3.23 3.13 1pm4C1 TRP 72 HB3 -0.05 0.04 -0.17 -0.04 3.23 3.01 1pm4C1 TRP 72 HD1 -0.04 -0.03 0.03 -0.04 7.22 7.14 1pm4C1 TRP 72 HE1 -0.05 0.03 -0.04 -0.04 10.20 10.10 1pm4C1 TRP 72 HE3 -0.07 0.00 -0.37 -0.04 7.59 7.11 1pm4C1 TRP 72 HZ2 -0.08 0.03 -0.07 -0.04 7.44 7.28 1pm4C1 TRP 72 HZ3 -0.08 0.17 -0.30 -0.04 7.13 6.88 1pm4C1 TRP 72 HH2 -0.11 0.03 -0.31 -0.04 7.19 6.76 1pm4C1 GLY 73 H 0.12 0.54 0.36 -0.55 8.43 8.89 1pm4C1 GLY 73 HA2 0.08 0.09 0.62 -0.51 4.01 4.29 1pm4C1 GLY 73 HA3 0.03 0.09 0.28 -0.51 4.01 3.89 1pm4C1 GLU 74 H 0.02 0.14 0.14 -0.55 8.60 8.36 1pm4C1 GLU 74 HA -0.01 0.14 0.56 -0.75 4.29 4.22 1pm4C1 GLU 74 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 1pm4C1 GLU 74 HB3 0.00 -0.01 0.12 -0.04 1.99 2.07 1pm4C1 GLU 74 HG2 -0.02 0.03 -0.41 -0.04 2.34 1.90 1pm4C1 GLU 74 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.27 1pm4C1 ILE 75 H -0.09 0.63 0.52 -0.55 8.25 8.75 1pm4C1 ILE 75 HA -0.09 0.14 0.85 -0.75 4.18 4.33 1pm4C1 ILE 75 HB -0.21 0.01 0.04 -0.04 1.89 1.69 1pm4C1 ILE 75 HG12 -0.15 -0.04 -0.06 -0.04 1.49 1.20 1pm4C1 ILE 75 HG13 -0.08 0.02 0.05 -0.04 1.21 1.16 1pm4C1 ILE 75 HG23 -0.86 -0.02 -0.19 -0.04 0.93 -0.17 1pm4C1 ILE 75 HD13 -0.05 0.01 -0.22 -0.04 0.88 0.57 1pm4C1 LYS 76 H -0.12 0.25 0.38 -0.55 8.42 8.38 1pm4C1 LYS 76 HA -0.02 0.05 -0.04 -0.75 4.32 3.55 1pm4C1 LYS 76 HB2 0.02 -0.04 0.29 -0.04 1.87 2.10 1pm4C1 LYS 76 HB3 -0.00 0.36 0.68 -0.04 1.79 2.79 1pm4C1 LYS 76 HG2 -0.05 0.00 -0.13 -0.04 1.46 1.24 1pm4C1 LYS 76 HG3 0.00 -0.10 -0.17 -0.04 1.46 1.15 1pm4C1 LYS 76 HD2 0.06 -0.02 -0.05 -0.04 1.69 1.64 1pm4C1 LYS 76 HD3 0.06 0.01 0.11 -0.04 1.68 1.82 1pm4C1 LYS 76 HE2 0.28 -0.05 0.08 -0.04 2.99 3.26 1pm4C1 LYS 76 HE3 0.18 0.04 -0.10 -0.04 2.99 3.08 1pm4C1 ARG 77 H 0.01 0.31 0.25 -0.55 8.46 8.48 1pm4C1 ARG 77 HA 0.03 0.20 1.00 -0.75 4.34 4.81 1pm4C1 ARG 77 HB2 0.01 0.11 0.10 -0.04 1.90 2.08 1pm4C1 ARG 77 HB3 0.01 -0.07 -0.11 -0.04 1.80 1.59 1pm4C1 ARG 77 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.55 1pm4C1 ARG 77 HG3 0.01 0.02 -0.19 -0.04 1.67 1.47 1pm4C1 ARG 77 HD2 0.00 -0.00 -0.08 -0.04 3.22 3.10 1pm4C1 ARG 77 HD3 0.00 0.01 -0.11 -0.04 3.22 3.08 1pm4C1 ASN 78 H 0.01 0.75 0.42 -0.55 8.53 9.17 1pm4C1 ASN 78 HA -0.00 0.07 0.60 -0.75 4.76 4.67 1pm4C1 ASN 78 HB2 -0.03 -0.08 0.01 -0.04 2.88 2.75 1pm4C1 ASN 78 HB3 -0.04 0.18 0.09 -0.04 2.79 2.99 1pm4C1 ASN 78 HD21 0.00 -0.02 0.06 -0.04 7.03 7.03 1pm4C1 ASN 78 HD22 -0.01 -0.07 0.04 -0.04 7.74 7.65 1pm4C1 ASP 79 H -0.01 0.13 0.19 -0.55 8.40 8.16 1pm4C1 ASP 79 HA -0.01 0.11 0.79 -0.75 4.63 4.76 1pm4C1 ASP 79 HB2 -0.00 -0.04 0.17 -0.04 2.71 2.80 1pm4C1 ASP 79 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 1pm4C1 ILE 80 H -0.01 0.31 0.25 -0.55 8.25 8.24 1pm4C1 ILE 80 HA -0.06 -0.02 0.48 -0.75 4.18 3.84 1pm4C1 ILE 80 HB -0.00 -0.05 0.09 -0.04 1.89 1.88 1pm4C1 ILE 80 HG12 0.03 0.08 -0.05 -0.04 1.49 1.51 1pm4C1 ILE 80 HG13 -0.01 -0.04 -0.29 -0.04 1.21 0.83 1pm4C1 ILE 80 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 1pm4C1 ILE 80 HD13 0.04 -0.02 -0.24 -0.04 0.88 0.62 1pm4C1 ASP 81 H -0.11 0.58 0.34 -0.55 8.40 8.66 1pm4C1 ASP 81 HA -0.06 0.02 0.34 -0.75 4.63 4.17 1pm4C1 ASP 81 HB2 0.04 0.17 0.06 -0.04 2.71 2.94 1pm4C1 ASP 81 HB3 0.10 -0.04 0.18 -0.04 2.70 2.90 1pm4C1 LYS 82 H -0.07 0.37 -0.43 -0.55 8.42 7.74 1pm4C1 LYS 82 HA -0.02 0.18 0.92 -0.75 4.32 4.65 1pm4C1 LYS 82 HB2 -0.03 -0.03 0.15 -0.04 1.87 1.91 1pm4C1 LYS 82 HB3 -0.02 0.02 0.10 -0.04 1.79 1.86 1pm4C1 LYS 82 HG2 -0.00 0.06 -0.20 -0.04 1.46 1.28 1pm4C1 LYS 82 HG3 -0.01 0.01 -0.11 -0.04 1.46 1.31 1pm4C1 LYS 82 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1pm4C1 LYS 82 HD3 -0.00 -0.05 0.06 -0.04 1.68 1.65 1pm4C1 LYS 82 HE2 0.00 0.06 0.06 -0.04 2.99 3.08 1pm4C1 LYS 82 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1pm4C1 PRO 83 HA -0.29 0.11 0.66 -0.51 4.44 4.41 1pm4C1 PRO 83 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.26 1pm4C1 PRO 83 HB3 -0.15 0.01 0.00 -0.04 2.02 1.84 1pm4C1 PRO 83 HG2 0.07 0.02 0.04 -0.04 2.03 2.12 1pm4C1 PRO 83 HG3 0.03 0.01 -0.03 -0.04 2.03 1.99 1pm4C1 PRO 83 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 1pm4C1 PRO 83 HD3 0.00 0.37 0.11 -0.04 3.65 4.09 1pm4C1 LEU 84 H -0.32 0.72 0.42 -0.55 8.37 8.64 1pm4C1 LEU 84 HA -0.03 0.13 0.79 -0.75 4.35 4.49 1pm4C1 LEU 84 HB2 -0.05 0.04 0.02 -0.04 1.64 1.60 1pm4C1 LEU 84 HB3 -0.08 -0.08 0.13 -0.04 1.64 1.57 1pm4C1 LEU 84 HG 0.06 0.06 -0.16 -0.04 1.64 1.56 1pm4C1 LEU 84 HD13 0.16 -0.02 -0.25 -0.04 0.93 0.78 1pm4C1 LEU 84 HD23 0.21 -0.00 -0.47 -0.04 0.89 0.58 1pm4C1 LYS 85 H 0.04 0.25 0.12 -0.55 8.42 8.27 1pm4C1 LYS 85 HA 0.10 0.38 1.10 -0.75 4.32 5.14 1pm4C1 LYS 85 HB2 0.06 -0.01 0.06 -0.04 1.87 1.94 1pm4C1 LYS 85 HB3 0.08 -0.01 -0.01 -0.04 1.79 1.80 1pm4C1 LYS 85 HG2 0.27 0.03 -0.08 -0.04 1.46 1.63 1pm4C1 LYS 85 HG3 0.10 -0.05 -0.34 -0.04 1.46 1.13 1pm4C1 LYS 85 HD2 0.08 0.00 -0.06 -0.04 1.69 1.68 1pm4C1 LYS 85 HD3 0.10 -0.01 -0.06 -0.04 1.68 1.67 1pm4C1 LYS 85 HE2 0.21 -0.01 -0.07 -0.04 2.99 3.08 1pm4C1 LYS 85 HE3 0.19 0.00 -0.09 -0.04 2.99 3.05 1pm4C1 TYR 86 H 0.10 0.55 0.30 -0.55 8.29 8.69 1pm4C1 TYR 86 HA -0.01 0.11 0.77 -0.75 4.56 4.67 1pm4C1 TYR 86 HB2 -0.00 0.07 -0.34 -0.04 3.06 2.74 1pm4C1 TYR 86 HB3 -0.05 -0.05 -0.10 -0.04 2.98 2.74 1pm4C1 TYR 86 HD2 -0.07 -0.01 -0.15 -0.04 7.15 6.88 1pm4C1 TYR 86 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 1pm4C1 GLU 87 H -0.76 0.23 0.16 -0.55 8.60 7.68 1pm4C1 GLU 87 HA -0.32 0.31 0.95 -0.75 4.29 4.47 1pm4C1 GLU 87 HB2 -0.19 -0.01 0.09 -0.04 2.09 1.95 1pm4C1 GLU 87 HB3 -0.09 0.01 -0.07 -0.04 1.99 1.80 1pm4C1 GLU 87 HG2 -0.09 0.02 -0.21 -0.04 2.34 2.03 1pm4C1 GLU 87 HG3 -0.09 -0.04 -0.21 -0.04 2.34 1.95 1pm4C1 ASP 88 H -0.56 0.50 0.27 -0.55 8.40 8.06 1pm4C1 ASP 88 HA -0.41 0.12 0.23 -0.75 4.63 3.81 1pm4C1 ASP 88 HB2 -0.69 -0.11 0.10 -0.04 2.71 1.96 1pm4C1 ASP 88 HB3 -0.12 0.14 0.12 -0.04 2.70 2.79 1pm4C1 TYR 89 H -0.62 0.20 -0.04 -0.55 8.29 7.29 1pm4C1 TYR 89 HA -0.12 0.14 0.83 -0.75 4.56 4.66 1pm4C1 TYR 89 HB2 -0.17 0.00 0.11 -0.04 3.06 2.96 1pm4C1 TYR 89 HB3 -0.09 0.05 0.01 -0.04 2.98 2.91 1pm4C1 TYR 89 HD2 -0.11 0.03 -0.11 -0.04 7.15 6.92 1pm4C1 TYR 89 HE2 -0.08 0.03 -0.12 -0.04 6.85 6.64 1pm4C1 TYR 90 H -0.01 0.33 0.19 -0.55 8.29 8.25 1pm4C1 TYR 90 HA 0.04 0.10 0.92 -0.75 4.56 4.87 1pm4C1 TYR 90 HB2 0.02 0.11 0.16 -0.04 3.06 3.32 1pm4C1 TYR 90 HB3 0.01 -0.06 0.10 -0.04 2.98 2.99 1pm4C1 TYR 90 HD2 0.02 0.04 0.01 -0.04 7.15 7.18 1pm4C1 TYR 90 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 1pm4C1 THR 91 H 0.14 0.12 0.16 -0.55 8.28 8.15 1pm4C1 THR 91 HA 0.08 0.12 0.53 -0.75 4.39 4.36 1pm4C1 THR 91 HB 0.04 0.01 0.05 -0.04 4.32 4.38 1pm4C1 THR 91 HG23 0.05 0.01 0.02 -0.04 1.22 1.26 1pm4C1 SER 92 H 0.09 -0.02 -0.13 -0.55 8.46 7.85 1pm4C1 SER 92 HA 0.02 0.16 0.64 -0.75 4.49 4.56 1pm4C1 SER 92 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 1pm4C1 SER 92 HB3 0.01 -0.05 0.03 -0.04 3.93 3.88 1pm4C1 GLY 93 H -0.00 0.10 0.06 -0.55 8.43 8.04 1pm4C1 GLY 93 HA2 0.01 0.22 0.30 -0.51 4.01 4.03 1pm4C1 GLY 93 HA3 -0.02 0.46 0.13 -0.51 4.01 4.08 1pm4C1 LEU 94 H 0.05 0.31 0.17 -0.55 8.37 8.36 1pm4C1 LEU 94 HA -0.06 0.11 1.00 -0.75 4.35 4.65 1pm4C1 LEU 94 HB2 0.02 0.01 0.07 -0.04 1.64 1.69 1pm4C1 LEU 94 HB3 -0.04 0.08 -0.04 -0.04 1.64 1.59 1pm4C1 LEU 94 HG -0.25 0.04 -0.02 -0.04 1.64 1.37 1pm4C1 LEU 94 HD13 -0.12 -0.01 -0.24 -0.04 0.93 0.52 1pm4C1 LEU 94 HD23 -0.36 -0.01 -0.08 -0.04 0.89 0.40 1pm4C1 SER 95 H -0.05 0.06 0.15 -0.55 8.46 8.08 1pm4C1 SER 95 HA -0.25 0.18 0.71 -0.75 4.49 4.38 1pm4C1 SER 95 HB2 -0.09 0.04 0.06 -0.04 3.95 3.92 1pm4C1 SER 95 HB3 -0.05 0.05 0.11 -0.04 3.93 4.00 1pm4C1 TRP 96 H -0.67 0.40 0.29 -0.55 7.97 7.45 1pm4C1 TRP 96 HA 0.11 0.21 0.71 -0.75 4.62 4.90 1pm4C1 TRP 96 HB2 -0.41 0.04 0.09 -0.04 3.23 2.90 1pm4C1 TRP 96 HB3 -0.14 0.05 -0.04 -0.04 3.23 3.05 1pm4C1 TRP 96 HD1 -1.16 -0.01 -0.32 -0.04 7.22 5.70 1pm4C1 TRP 96 HE1 0.45 0.13 -0.05 -0.04 10.20 10.69 1pm4C1 TRP 96 HE3 -0.01 0.11 -0.26 -0.04 7.59 7.39 1pm4C1 TRP 96 HZ2 0.24 0.11 -0.23 -0.04 7.44 7.52 1pm4C1 TRP 96 HZ3 0.03 0.08 -0.14 -0.04 7.13 7.06 1pm4C1 TRP 96 HH2 0.14 0.01 -0.22 -0.04 7.19 7.08 1pm4C1 ILE 97 H 0.06 0.64 0.32 -0.55 8.25 8.71 1pm4C1 ILE 97 HA -0.21 0.27 0.93 -0.75 4.18 4.41 1pm4C1 ILE 97 HB -0.35 -0.07 0.03 -0.04 1.89 1.46 1pm4C1 ILE 97 HG12 -0.35 0.05 -0.09 -0.04 1.49 1.07 1pm4C1 ILE 97 HG13 -0.39 -0.08 -0.55 -0.04 1.21 0.15 1pm4C1 ILE 97 HG23 -0.24 -0.02 -0.29 -0.04 0.93 0.34 1pm4C1 ILE 97 HD13 -1.30 -0.01 -0.11 -0.04 0.88 -0.58 1pm4C1 TRP 98 H -0.03 0.64 0.28 -0.55 7.97 8.31 1pm4C1 TRP 98 HA 0.01 0.26 0.95 -0.75 4.62 5.08 1pm4C1 TRP 98 HB2 -0.06 -0.06 0.14 -0.04 3.23 3.22 1pm4C1 TRP 98 HB3 -0.03 0.01 -0.02 -0.04 3.23 3.15 1pm4C1 TRP 98 HD1 0.05 0.03 -0.11 -0.04 7.22 7.15 1pm4C1 TRP 98 HE1 0.58 0.09 -0.10 -0.04 10.20 10.73 1pm4C1 TRP 98 HE3 -0.02 0.03 -0.16 -0.04 7.59 7.40 1pm4C1 TRP 98 HZ2 -0.11 0.03 -0.07 -0.04 7.44 7.25 1pm4C1 TRP 98 HZ3 -0.09 0.01 -0.20 -0.04 7.13 6.81 1pm4C1 TRP 98 HH2 -0.16 -0.01 -0.33 -0.04 7.19 6.65 1pm4C1 LYS 99 H 0.10 0.80 0.34 -0.55 8.42 9.10 1pm4C1 LYS 99 HA -0.03 0.23 1.10 -0.75 4.32 4.87 1pm4C1 LYS 99 HB2 -0.05 -0.03 -0.02 -0.04 1.87 1.73 1pm4C1 LYS 99 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.83 1pm4C1 LYS 99 HG2 -0.03 -0.03 -0.39 -0.04 1.46 0.97 1pm4C1 LYS 99 HG3 -0.06 0.03 -0.15 -0.04 1.46 1.24 1pm4C1 LYS 99 HD2 -0.07 -0.01 -0.11 -0.04 1.69 1.46 1pm4C1 LYS 99 HD3 -0.04 -0.03 -0.11 -0.04 1.68 1.46 1pm4C1 LYS 99 HE2 -0.03 -0.02 -0.15 -0.04 2.99 2.76 1pm4C1 LYS 99 HE3 -0.05 0.01 -0.13 -0.04 2.99 2.78 1pm4C1 ILE 100 H -0.08 0.86 0.32 -0.55 8.25 8.81 1pm4C1 ILE 100 HA -0.07 0.24 0.95 -0.75 4.18 4.56 1pm4C1 ILE 100 HB -0.26 -0.02 0.16 -0.04 1.89 1.73 1pm4C1 ILE 100 HG12 -0.13 -0.00 -0.14 -0.04 1.49 1.18 1pm4C1 ILE 100 HG13 -0.09 -0.03 -0.28 -0.04 1.21 0.76 1pm4C1 ILE 100 HG23 -0.22 -0.01 -0.22 -0.04 0.93 0.43 1pm4C1 ILE 100 HD13 -0.38 -0.01 -0.17 -0.04 0.88 0.28 1pm4C1 LYS 101 H -0.04 0.72 0.33 -0.55 8.42 8.87 1pm4C1 LYS 101 HA -0.05 0.27 1.10 -0.75 4.32 4.89 1pm4C1 LYS 101 HB2 -0.03 -0.02 -0.06 -0.04 1.87 1.72 1pm4C1 LYS 101 HB3 -0.02 -0.10 0.13 -0.04 1.79 1.76 1pm4C1 LYS 101 HG2 -0.02 -0.05 -0.12 -0.04 1.46 1.23 1pm4C1 LYS 101 HG3 -0.02 -0.06 -0.46 -0.04 1.46 0.89 1pm4C1 LYS 101 HD2 -0.03 0.21 0.01 -0.04 1.69 1.84 1pm4C1 LYS 101 HD3 -0.03 -0.10 -0.09 -0.04 1.68 1.43 1pm4C1 LYS 101 HE2 -0.01 -0.15 -0.11 -0.04 2.99 2.68 1pm4C1 LYS 101 HE3 -0.01 0.29 -0.14 -0.04 2.99 3.08 1pm4C1 ASN 102 H -0.03 0.83 0.19 -0.55 8.53 8.96 1pm4C1 ASN 102 HA -0.01 0.05 0.96 -0.75 4.76 5.00 1pm4C1 ASN 102 HB2 -0.01 -0.06 0.01 -0.04 2.88 2.77 1pm4C1 ASN 102 HB3 -0.01 0.00 0.16 -0.04 2.79 2.90 1pm4C1 ASN 102 HD21 0.02 0.31 -0.16 -0.04 7.03 7.16 1pm4C1 ASN 102 HD22 0.02 0.22 -0.45 -0.04 7.74 7.49 1pm4C1 ASN 103 H -0.01 0.51 0.32 -0.55 8.53 8.81 1pm4C1 ASN 103 HA -0.01 0.14 0.60 -0.75 4.76 4.73 1pm4C1 ASN 103 HB2 -0.00 -0.01 -0.04 -0.04 2.88 2.79 1pm4C1 ASN 103 HB3 -0.00 -0.02 0.06 -0.04 2.79 2.78 1pm4C1 ASN 103 HD21 -0.01 -0.03 -0.34 -0.04 7.03 6.61 1pm4C1 ASN 103 HD22 -0.00 -0.06 -0.43 -0.04 7.74 7.20 1pm4C1 SER 104 H 0.00 0.13 0.01 -0.55 8.46 8.05 1pm4C1 SER 104 HA 0.00 0.13 0.73 -0.75 4.49 4.60 1pm4C1 SER 104 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 1pm4C1 SER 104 HB3 0.01 0.04 0.13 -0.04 3.93 4.07 1pm4C1 SER 105 H 0.00 0.18 0.16 -0.55 8.46 8.25 1pm4C1 SER 105 HA 0.00 0.09 0.58 -0.75 4.49 4.41 1pm4C1 SER 105 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1pm4C1 SER 105 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1pm4C1 GLU 106 H 0.01 0.03 -0.22 -0.55 8.60 7.87 1pm4C1 GLU 106 HA 0.01 0.08 0.58 -0.75 4.29 4.21 1pm4C1 GLU 106 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 1pm4C1 GLU 106 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.91 1pm4C1 GLU 106 HG2 0.01 0.21 -0.23 -0.04 2.34 2.29 1pm4C1 GLU 106 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1pm4C1 THR 107 H 0.01 0.14 0.22 -0.55 8.28 8.10 1pm4C1 THR 107 HA 0.03 0.21 0.63 -0.75 4.39 4.50 1pm4C1 THR 107 HB 0.02 -0.02 0.15 -0.04 4.32 4.43 1pm4C1 THR 107 HG23 0.03 0.00 -0.30 -0.04 1.22 0.91 1pm4C1 SER 108 H 0.05 0.66 0.27 -0.55 8.46 8.90 1pm4C1 SER 108 HA 0.03 0.12 0.99 -0.75 4.49 4.88 1pm4C1 SER 108 HB2 0.06 0.03 -0.01 -0.04 3.95 3.98 1pm4C1 SER 108 HB3 0.05 -0.06 0.02 -0.04 3.93 3.90 1pm4C1 ASN 109 H 0.03 0.07 0.16 -0.55 8.53 8.24 1pm4C1 ASN 109 HA -0.01 0.24 0.78 -0.75 4.76 5.01 1pm4C1 ASN 109 HB2 -0.02 0.06 0.16 -0.04 2.88 3.05 1pm4C1 ASN 109 HB3 0.01 -0.17 0.18 -0.04 2.79 2.77 1pm4C1 ASN 109 HD21 -0.07 0.02 -0.05 -0.04 7.03 6.89 1pm4C1 ASN 109 HD22 -0.07 0.03 0.09 -0.04 7.74 7.75 1pm4C1 TYR 110 H -0.20 0.60 0.35 -0.55 8.29 8.49 1pm4C1 TYR 110 HA 0.03 0.24 0.54 -0.75 4.56 4.61 1pm4C1 TYR 110 HB2 0.01 0.03 0.03 -0.04 3.06 3.09 1pm4C1 TYR 110 HB3 0.01 0.03 -0.05 -0.04 2.98 2.93 1pm4C1 TYR 110 HD2 0.02 0.02 -0.41 -0.04 7.15 6.73 1pm4C1 TYR 110 HE2 0.04 0.04 -0.39 -0.04 6.85 6.49 1pm4C1 SER 111 H 0.17 0.63 0.26 -0.55 8.46 8.97 1pm4C1 SER 111 HA 0.07 0.33 0.65 -0.75 4.49 4.78 1pm4C1 SER 111 HB2 0.07 0.04 -0.04 -0.04 3.95 3.98 1pm4C1 SER 111 HB3 0.02 -0.02 0.00 -0.04 3.93 3.89 1pm4C1 LEU 112 H 0.20 0.71 0.26 -0.55 8.37 8.99 1pm4C1 LEU 112 HA -0.03 0.26 1.05 -0.75 4.35 4.87 1pm4C1 LEU 112 HB2 0.05 -0.03 -0.11 -0.04 1.64 1.50 1pm4C1 LEU 112 HB3 0.15 -0.07 0.11 -0.04 1.64 1.79 1pm4C1 LEU 112 HG -0.29 0.07 -0.48 -0.04 1.64 0.89 1pm4C1 LEU 112 HD13 -0.31 0.03 -0.23 -0.04 0.93 0.38 1pm4C1 LEU 112 HD23 -0.36 -0.01 -0.14 -0.04 0.89 0.34 1pm4C1 ASP 113 H -0.05 0.51 0.28 -0.55 8.40 8.60 1pm4C1 ASP 113 HA 0.06 0.26 0.88 -0.75 4.63 5.07 1pm4C1 ASP 113 HB2 0.07 -0.07 0.16 -0.04 2.71 2.83 1pm4C1 ASP 113 HB3 0.15 0.03 -0.06 -0.04 2.70 2.78 1pm4C1 ALA 114 H 0.08 0.67 0.31 -0.55 8.40 8.92 1pm4C1 ALA 114 HA -0.10 0.26 0.82 -0.75 4.34 4.57 1pm4C1 ALA 114 HB3 -0.33 -0.00 -0.12 -0.04 1.41 0.92 1pm4C1 THR 115 H 0.22 0.59 0.34 -0.55 8.28 8.88 1pm4C1 THR 115 HA 0.23 0.28 0.83 -0.75 4.39 4.97 1pm4C1 THR 115 HB 0.28 -0.08 0.18 -0.04 4.32 4.66 1pm4C1 THR 115 HG23 0.20 0.03 -0.06 -0.04 1.22 1.34 1pm4C1 VAL 116 H 0.27 0.64 0.35 -0.55 8.24 8.94 1pm4C1 VAL 116 HA 0.55 0.09 0.82 -0.75 4.13 4.83 1pm4C1 VAL 116 HB 0.23 -0.20 -0.13 -0.04 2.12 1.97 1pm4C1 VAL 116 HG13 0.33 0.04 -0.17 -0.04 0.97 1.13 1pm4C1 VAL 116 HG23 0.13 0.03 -0.31 -0.04 0.95 0.75 1pm4C1 HIS 117 H 0.29 -0.08 0.10 -0.55 8.41 8.16 1pm4C1 HIS 117 HA 0.23 0.24 0.59 -0.75 4.63 4.94 1pm4C1 HIS 117 HB2 0.09 0.01 0.10 -0.04 3.26 3.41 1pm4C1 HIS 117 HB3 0.04 -0.20 0.17 -0.04 3.20 3.16 1pm4C1 HIS 117 HD2 0.03 -0.11 -0.07 -0.04 6.97 6.78 1pm4C1 HIS 117 HE1 0.07 0.08 -0.05 -0.04 7.75 7.80 1pm4C1 ASP 118 H 0.08 -0.10 -0.00 -0.55 8.40 7.83 1pm4C1 ASP 118 HA -0.14 0.30 0.89 -0.75 4.63 4.92 1pm4C1 ASP 118 HB2 0.01 -0.13 0.17 -0.04 2.71 2.72 1pm4C1 ASP 118 HB3 -0.03 0.06 0.07 -0.04 2.70 2.77 1pm4C1 ASP 119 H 0.04 0.13 0.13 -0.55 8.40 8.16 1pm4C1 ASP 119 HA 0.02 0.18 0.83 -0.75 4.63 4.91 1pm4C1 ASP 119 HB2 0.01 -0.07 -0.05 -0.04 2.71 2.56 1pm4C1 ASP 119 HB3 0.01 0.12 -0.12 -0.04 2.70 2.67 1pm4C1 LYS 120 H -0.01 0.15 0.11 -0.55 8.42 8.11 1pm4C1 LYS 120 HA 0.11 0.01 0.38 -0.75 4.32 4.06 1pm4C1 LYS 120 HB2 -0.33 0.04 0.06 -0.04 1.87 1.60 1pm4C1 LYS 120 HB3 -0.20 -0.02 0.10 -0.04 1.79 1.63 1pm4C1 LYS 120 HG2 -0.11 -0.02 -0.02 -0.04 1.46 1.27 1pm4C1 LYS 120 HG3 -0.12 0.00 -0.23 -0.04 1.46 1.07 1pm4C1 LYS 120 HD2 -0.72 0.02 -0.14 -0.04 1.69 0.80 1pm4C1 LYS 120 HD3 -0.36 -0.10 -0.03 -0.04 1.68 1.16 1pm4C1 LYS 120 HE2 -0.15 0.07 0.08 -0.04 2.99 2.95 1pm4C1 LYS 120 HE3 -0.11 -0.05 0.00 -0.04 2.99 2.80 1pm4C1 GLU 121 H 0.16 0.22 0.26 -0.55 8.60 8.69 1pm4C1 GLU 121 HA 0.04 0.20 0.75 -0.75 4.29 4.53 1pm4C1 GLU 121 HB2 0.07 -0.05 0.06 -0.04 2.09 2.13 1pm4C1 GLU 121 HB3 0.04 -0.07 0.12 -0.04 1.99 2.04 1pm4C1 GLU 121 HG2 0.03 0.12 -0.03 -0.04 2.34 2.42 1pm4C1 GLU 121 HG3 0.05 0.16 -0.25 -0.04 2.34 2.26 1pm4C1 ASP 122 H 0.05 0.22 0.17 -0.55 8.40 8.29 1pm4C1 ASP 122 HA 0.09 0.11 0.44 -0.75 4.63 4.52 1pm4C1 ASP 122 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 1pm4C1 ASP 122 HB3 0.04 0.07 0.08 -0.04 2.70 2.85 1pm4C1 SER 123 H 0.04 0.02 -0.19 -0.55 8.46 7.79 1pm4C1 SER 123 HA 0.02 0.20 0.34 -0.75 4.49 4.30 1pm4C1 SER 123 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1pm4C1 SER 123 HB3 0.02 0.01 0.08 -0.04 3.93 4.00 1pm4C1 ASP 124 H 0.09 0.32 -0.55 -0.55 8.40 7.72 1pm4C1 ASP 124 HA 0.00 0.00 0.49 -0.75 4.63 4.37 1pm4C1 ASP 124 HB2 0.21 0.10 0.08 -0.04 2.71 3.07 1pm4C1 ASP 124 HB3 0.02 0.08 0.14 -0.04 2.70 2.89 1pm4C1 VAL 125 H 0.05 0.36 -0.20 -0.55 8.24 7.90 1pm4C1 VAL 125 HA -0.04 0.11 0.88 -0.75 4.13 4.33 1pm4C1 VAL 125 HB 0.04 0.07 0.19 -0.04 2.12 2.38 1pm4C1 VAL 125 HG13 0.03 0.01 -0.07 -0.04 0.97 0.89 1pm4C1 VAL 125 HG23 0.09 -0.03 0.04 -0.04 0.95 1.01 1pm4C1 LEU 126 H -0.06 0.68 0.32 -0.55 8.37 8.76 1pm4C1 LEU 126 HA -0.05 0.10 0.38 -0.75 4.35 4.03 1pm4C1 LEU 126 HB2 -0.11 -0.02 -0.08 -0.04 1.64 1.39 1pm4C1 LEU 126 HB3 -0.10 -0.06 -0.00 -0.04 1.64 1.44 1pm4C1 LEU 126 HG -0.11 0.08 -0.07 -0.04 1.64 1.49 1pm4C1 LEU 126 HD13 -0.22 -0.01 -0.12 -0.04 0.93 0.53 1pm4C1 LEU 126 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 1pm4C1 THR 127 H -0.04 0.12 0.18 -0.55 8.28 7.98 1pm4C1 THR 127 HA -0.03 0.14 0.63 -0.75 4.39 4.39 1pm4C1 THR 127 HB -0.02 0.00 0.11 -0.04 4.32 4.37 1pm4C1 THR 127 HG23 -0.02 0.00 0.07 -0.04 1.22 1.23 1pm4C1 LYS 128 H -0.08 0.13 -0.15 -0.55 8.42 7.77 1pm4C1 LYS 128 HA -0.06 0.16 0.85 -0.75 4.32 4.52 1pm4C1 LYS 128 HB2 -0.05 0.01 -0.30 -0.04 1.87 1.49 1pm4C1 LYS 128 HB3 -0.07 -0.07 -0.03 -0.04 1.79 1.58 1pm4C1 LYS 128 HG2 -0.08 0.33 -0.24 -0.04 1.46 1.42 1pm4C1 LYS 128 HG3 -0.06 -0.00 0.00 -0.04 1.46 1.36 1pm4C1 LYS 128 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.53 1pm4C1 LYS 128 HD3 -0.04 -0.06 -0.08 -0.04 1.68 1.45 1pm4C1 LYS 128 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.86 1pm4C1 LYS 128 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.90 1pm4C1 CYS 129 H -0.09 0.14 0.01 -0.55 8.50 8.02 1pm4C1 CYS 129 HA -0.21 0.05 0.45 -0.75 4.58 4.12 1pm4C1 CYS 129 HB2 -0.10 0.03 -0.06 -0.04 2.97 2.80 1pm4C1 CYS 129 HB3 -0.14 0.08 -0.03 -0.04 2.97 2.84 1pm4C1 PRO 130 HA -0.25 -0.00 0.38 -0.51 4.44 4.06 1pm4C1 PRO 130 HB2 -0.18 0.05 -0.05 -0.04 2.28 2.07 1pm4C1 PRO 130 HB3 -0.62 -0.03 0.05 -0.04 2.02 1.38 1pm4C1 PRO 130 HG2 -0.71 0.02 -0.04 -0.04 2.03 1.26 1pm4C1 PRO 130 HG3 -1.51 0.05 -0.01 -0.04 2.03 0.52 1pm4C1 PRO 130 HD2 -0.32 0.09 0.09 -0.04 3.68 3.50 1pm4C1 PRO 130 HD3 -0.48 0.14 0.11 -0.04 3.65 3.38 1pm4C1 VAL 131 H -0.05 0.06 0.06 -0.55 8.24 7.76 1pm4C1 VAL 131 HA -0.03 0.21 0.47 -0.75 4.13 4.04 1pm4C1 VAL 131 HB -0.02 -0.00 0.03 -0.04 2.12 2.09 1pm4C1 VAL 131 HG13 -0.05 0.12 -0.22 -0.04 0.97 0.78 1pm4C1 VAL 131 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.89